N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide

C14H15ClN4O2 — CID 75455006

IUPACN-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCn2cncn2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-10(20)12-5-4-11(7-13(12)15)18-14(21)3-2-6-19-9-16-8-17-19/h4-5,7-9H,2-3,6H2,1H3,(H,18,21)
InChIKeyCIZMYESCHRIJKA-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.55
Rot. Bonds6

About N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide

N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 75455006) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID75455006
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCn2cncn2)cc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-10(20)12-5-4-11(7-13(12)15)18-14(21)3-2-6-19-9-16-8-17-19/h4-5,7-9H,2-3,6H2,1H3,(H,18,21)
InChIKeyCIZMYESCHRIJKA-UHFFFAOYSA-N
XLogP2.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822852
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 60504074
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042094
N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
CID 138807567
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-(3,5-difluoro-4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042635
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131944538

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 75455006) is N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide is CC(=O)c1ccc(NC(=O)CCCn2cncn2)cc1Cl.
What is the InChIKey of N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is CIZMYESCHRIJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-10(20)12-5-4-11(7-13(12)15)18-14(21)3-2-6-19-9-16-8-17-19/h4-5,7-9H,2-3,6H2,1H3,(H,18,21).
What are the key properties of N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 306.75 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 75455006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).