4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide

C11H11ClN4O4S — CID 83097545

IUPAC4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C11H11ClN4O4S/c1-20-11-14-10(15-16-11)13-9(17)6-3-4-7(12)8(5-6)21(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyDCMCYBYWJZHIFF-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.12
Rot. Bonds4

About 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide

4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide (PubChem CID 83097545) has the molecular formula C11H11ClN4O4S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide
PubChem CID83097545
Molecular FormulaC11H11ClN4O4S
Molecular Weight330.75 g/mol
Exact Mass330.02
IUPAC Name4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C11H11ClN4O4S/c1-20-11-14-10(15-16-11)13-9(17)6-3-4-7(12)8(5-6)21(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyDCMCYBYWJZHIFF-UHFFFAOYSA-N
XLogP1.12
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-methylsulfonyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78927700
4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83102350
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
4-chloro-N-(4-methyl-1H-pyrazol-5-yl)-3-methylsulfonylbenzamide
CID 115629937
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 83090269
3,5-dichloro-2-iodo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83101239
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,4-dimethylbenzamide
CID 83092656
4-(acetamidomethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83090297
4-chloro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 26116977

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide (CID 83097545) is 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide is COc1n[nH]c(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide?
The InChIKey is DCMCYBYWJZHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O4S/c1-20-11-14-10(15-16-11)13-9(17)6-3-4-7(12)8(5-6)21(2,18)19/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide?
4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide has a molecular weight of 330.75 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 83097545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).