(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one

C19H20N4O — CID 92736620

IUPAC(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)n1nc(-c2ccccc2C)nc1N)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-3-15(14-10-5-4-6-11-14)18(24)23-19(20)21-17(22-23)16-12-8-7-9-13(16)2/h4-12,15H,3H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyKJVHRUMGAKWTJW-HNNXBMFYSA-N
MW320.40 g/mol
LogP3.67
Rot. Bonds4

About (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one

(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one (PubChem CID 92736620) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
PubChem CID92736620
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)n1nc(-c2ccccc2C)nc1N)c1ccccc1
InChIInChI=1S/C19H20N4O/c1-3-15(14-10-5-4-6-11-14)18(24)23-19(20)21-17(22-23)16-12-8-7-9-13(16)2/h4-12,15H,3H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyKJVHRUMGAKWTJW-HNNXBMFYSA-N
XLogP3.67
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
CID 50751070
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]ethanone
CID 53003418
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
CID 46269709
1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-diphenylethanone
CID 46269706
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
CID 46269681
1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one
CID 42731266
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
(2R)-2-phenylbutanamide
CID 139147476
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
ethyl 2-phenylbutanoate;sulfane
CID 174662373
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one (CID 92736620) is (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)n1nc(-c2ccccc2C)nc1N)c1ccccc1.
What is the InChIKey of (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The InChIKey is KJVHRUMGAKWTJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-3-15(14-10-5-4-6-11-14)18(24)23-19(20)21-17(22-23)16-12-8-7-9-13(16)2/h4-12,15H,3H2,1-2H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one has a molecular weight of 320.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92736620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).