(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide

C15H19ClN4O — CID 8722013

IUPAC(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
SMILESCc1nc(C)n([C@@H](C)CC(=O)Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C15H19ClN4O/c1-9-5-6-13(16)8-14(9)18-15(21)7-10(2)20-12(4)17-11(3)19-20/h5-6,8,10H,7H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyCRKPBTUGWCLRLB-JTQLQIEISA-N
MW306.80 g/mol
LogP3.45
Rot. Bonds4

About (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide

(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide (PubChem CID 8722013) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
PubChem CID8722013
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
SMILESCc1nc(C)n([C@@H](C)CC(=O)Nc2cc(Cl)ccc2C)n1
InChIInChI=1S/C15H19ClN4O/c1-9-5-6-13(16)8-14(9)18-15(21)7-10(2)20-12(4)17-11(3)19-20/h5-6,8,10H,7H2,1-4H3,(H,18,21)/t10-/m0/s1
InChIKeyCRKPBTUGWCLRLB-JTQLQIEISA-N
XLogP3.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(5-chloro-2-methoxyphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 27211359
(2R)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 40793214
N'-(5-chloro-2-methylphenyl)-N-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]propanediamide
CID 95125643
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
(3R)-N-(2,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693220
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
CID 3375156
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 7263462
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
N-(5-chloro-2-methylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106417038

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide (CID 8722013) is (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide is Cc1nc(C)n([C@@H](C)CC(=O)Nc2cc(Cl)ccc2C)n1.
What is the InChIKey of (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide?
The InChIKey is CRKPBTUGWCLRLB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-9-5-6-13(16)8-14(9)18-15(21)7-10(2)20-12(4)17-11(3)19-20/h5-6,8,10H,7H2,1-4H3,(H,18,21)/t10-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide?
(3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide has a molecular weight of 306.80 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 8722013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).