5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H10ClN5O2S — CID 64517061

IUPAC5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C11H10ClN5O2S/c1-17(6-11-14-7-15-16-11)20(18,19)10-4-9(12)3-2-8(10)5-13/h2-4,7H,6H2,1H3,(H,14,15,16)
InChIKeyZGAWIYSGDZOTOS-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.15
Rot. Bonds4

About 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64517061) has the molecular formula C11H10ClN5O2S and a molecular weight of 311.75 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64517061
Molecular FormulaC11H10ClN5O2S
Molecular Weight311.75 g/mol
Exact Mass311.02
IUPAC Name5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C11H10ClN5O2S/c1-17(6-11-14-7-15-16-11)20(18,19)10-4-9(12)3-2-8(10)5-13/h2-4,7H,6H2,1H3,(H,14,15,16)
InChIKeyZGAWIYSGDZOTOS-UHFFFAOYSA-N
XLogP1.15
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64517061) is 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is ZGAWIYSGDZOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2S/c1-17(6-11-14-7-15-16-11)20(18,19)10-4-9(12)3-2-8(10)5-13/h2-4,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 311.75 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).