2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide

C12H13ClN4O2S — CID 77045943

IUPAC2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-17(8-12-14-9-15-16-12)20(18,19)7-6-10-2-4-11(13)5-3-10/h2-7,9H,8H2,1H3,(H,14,15,16)
InChIKeyYOZRIAPZEFFQJR-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide

2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide (PubChem CID 77045943) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide
PubChem CID77045943
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-17(8-12-14-9-15-16-12)20(18,19)7-6-10-2-4-11(13)5-3-10/h2-7,9H,8H2,1H3,(H,14,15,16)
InChIKeyYOZRIAPZEFFQJR-UHFFFAOYSA-N
XLogP1.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide?
The IUPAC name of 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide (CID 77045943) is 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide?
The InChIKey is YOZRIAPZEFFQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-17(8-12-14-9-15-16-12)20(18,19)7-6-10-2-4-11(13)5-3-10/h2-7,9H,8H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide?
2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide has a molecular weight of 312.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide is sourced from PubChem (CID 77045943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).