3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H10ClN5O2S — CID 47317609

IUPAC3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-3-2-8(5-13)10(12)4-9/h2-4,7,15H,6H2,1H3
InChIKeySKRKHTKMFYHEMF-UHFFFAOYSA-N
MW311.75 g/mol
LogP0.82
Rot. Bonds4

About 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 47317609) has the molecular formula C11H10ClN5O2S and a molecular weight of 311.75 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID47317609
Molecular FormulaC11H10ClN5O2S
Molecular Weight311.75 g/mol
Exact Mass311.02
IUPAC Name3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-3-2-8(5-13)10(12)4-9/h2-4,7,15H,6H2,1H3
InChIKeySKRKHTKMFYHEMF-UHFFFAOYSA-N
XLogP0.82
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 91905010
CID 91905010
CID 91905050
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CID 47318704
CID 47318704
CID 60539732
CID 60539732
CID 60539929
CID 60539929
CID 63239132
CID 63239132
CID 64124290
CID 64124290
CID 71850792
CID 71850792
CID 103833478
CID 103833478
CID 106016346
CID 106016346
CID 167891861
CID 167891861
CID 57698912
CID 57698912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 47317609) is 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is SKRKHTKMFYHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2S/c1-17-7-14-16-11(17)6-15-20(18,19)9-3-2-8(5-13)10(12)4-9/h2-4,7,15H,6H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 311.75 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47317609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).