(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

C14H16N4O2 — CID 42563471

IUPAC(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Cn2cncn2)c1
InChIInChI=1S/C14H16N4O2/c1-10(7-18-9-15-8-16-18)14(20)17-13-5-3-4-12(6-13)11(2)19/h3-6,8-10H,7H2,1-2H3,(H,17,20)/t10-/m0/s1
InChIKeyAJIJFOXMHHXWQN-JTQLQIEISA-N
MW272.31 g/mol
LogP1.76
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide

(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 42563471) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID42563471
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)Cn2cncn2)c1
InChIInChI=1S/C14H16N4O2/c1-10(7-18-9-15-8-16-18)14(20)17-13-5-3-4-12(6-13)11(2)19/h3-6,8-10H,7H2,1-2H3,(H,17,20)/t10-/m0/s1
InChIKeyAJIJFOXMHHXWQN-JTQLQIEISA-N
XLogP1.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanamide
CID 16877058
(2S)-N-(4-methoxyphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563469
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
2-methyl-N-(2-pyridin-4-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 131925012
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 131926945
(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
CID 95248784
2-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 46972255
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125167955
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 42563471) is (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is CC(=O)c1cccc(NC(=O)[C@@H](C)Cn2cncn2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is AJIJFOXMHHXWQN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10(7-18-9-15-8-16-18)14(20)17-13-5-3-4-12(6-13)11(2)19/h3-6,8-10H,7H2,1-2H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 272.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 42563471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).