4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C11H11ClN4O3S — CID 78927700

IUPAC4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C11H11ClN4O3S/c1-6-13-11(16-15-6)14-10(17)7-3-4-8(12)9(5-7)20(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyQWJKEXNQDKDCIC-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.42
Rot. Bonds3

About 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 78927700) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID78927700
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C11H11ClN4O3S/c1-6-13-11(16-15-6)14-10(17)7-3-4-8(12)9(5-7)20(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyQWJKEXNQDKDCIC-UHFFFAOYSA-N
XLogP1.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-iodo-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103736115
4-chloro-N-(4-methyl-1H-pyrazol-5-yl)-3-methylsulfonylbenzamide
CID 115629937
4-chloro-N-(2,6-dimethylphenyl)-3-methylsulfonylbenzamide
CID 26894430
4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide
CID 83097545
4-bromo-3-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 112705907
4-chloro-N-(2,6-difluorophenyl)-3-methylsulfonylbenzamide
CID 51158895
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-(dimethylsulfamoyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928138
4-chloro-2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 103779385
3-hydroxy-4-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 79673258
3,4-diethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928120
N-(4-bromo-2-chlorophenyl)-4-chloro-3-methylsulfonylbenzamide
CID 26239627

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 78927700) is 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is Cc1nc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n[nH]1.
What is the InChIKey of 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is QWJKEXNQDKDCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-6-13-11(16-15-6)14-10(17)7-3-4-8(12)9(5-7)20(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 314.75 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 78927700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).