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

C13H15ClN4O2 — CID 8722030

IUPAC(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cncn1
InChIInChI=1S/C13H15ClN4O2/c1-9(18-8-15-7-16-18)5-13(19)17-11-6-10(14)3-4-12(11)20-2/h3-4,6-9H,5H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyXAQVHGSPZMCWCS-VIFPVBQESA-N
MW294.74 g/mol
LogP2.53
Rot. Bonds5

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

(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide (PubChem CID 8722030) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
PubChem CID8722030
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cncn1
InChIInChI=1S/C13H15ClN4O2/c1-9(18-8-15-7-16-18)5-13(19)17-11-6-10(14)3-4-12(11)20-2/h3-4,6-9H,5H2,1-2H3,(H,17,19)/t9-/m0/s1
InChIKeyXAQVHGSPZMCWCS-VIFPVBQESA-N
XLogP2.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 7263462
(3R)-N-(5-chloro-2-methoxyphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 27211359
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
N-[6-(5-chloro-2-methoxyanilino)pyridazin-3-yl]-3-methylbutanamide
CID 113047956
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
N-(4-acetylphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 15943467
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914076

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide (CID 8722030) is (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide is COc1ccc(Cl)cc1NC(=O)C[C@H](C)n1cncn1.
What is the InChIKey of (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is XAQVHGSPZMCWCS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-9(18-8-15-7-16-18)5-13(19)17-11-6-10(14)3-4-12(11)20-2/h3-4,6-9H,5H2,1-2H3,(H,17,19)/t9-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide?
(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 294.74 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 8722030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).