Name: Name:3,4-diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one
Brand: Angene
SKU: AG019OJT
Rating: 90 (10 reviews)

3,4-diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one

CAS No.:

789471-70-1

Catalog Number:

AG019OJT

Molecular Formula:

C11H13N5O

Molecular Weight:

231.2538

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Purity

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Product Description

Catalog Number:

AG019OJT

Chemical Name:

3,4-diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one

CAS Number:

789471-70-1

Molecular Formula:

C11H13N5O

Molecular Weight:

231.2538

MDL Number:

MFCD06655312

IUPAC Name:

3,4-diamino-6-(2-phenylethyl)-1,2,4-triazin-5-one

InChI:

InChI=1S/C11H13N5O/c12-11-15-14-9(10(17)16(11)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,15)

InChI Key:

ZINFLYVMNNCCAM-UHFFFAOYSA-N

SMILES:

Nc1nnc(c(=O)n1N)CCc1ccccc1

Properties

Complexity:

357

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

231.112g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

231.259g/mol

Monoisotopic Mass:

231.112g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

97.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.1

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101