5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C12H12ClN5O2S — CID 64511136

IUPAC5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(Cl)ccc2C#N)n[nH]1
InChIInChI=1S/C12H12ClN5O2S/c1-8-15-12(17-16-8)7-18(2)21(19,20)11-5-10(13)4-3-9(11)6-14/h3-5H,7H2,1-2H3,(H,15,16,17)
InChIKeyBETZXHQSMYQKKX-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.46
Rot. Bonds4

About 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64511136) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64511136
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC Name5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(Cl)ccc2C#N)n[nH]1
InChIInChI=1S/C12H12ClN5O2S/c1-8-15-12(17-16-8)7-18(2)21(19,20)11-5-10(13)4-3-9(11)6-14/h3-5H,7H2,1-2H3,(H,15,16,17)
InChIKeyBETZXHQSMYQKKX-UHFFFAOYSA-N
XLogP1.46
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64511136) is 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc(Cl)ccc2C#N)n[nH]1.
What is the InChIKey of 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is BETZXHQSMYQKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c1-8-15-12(17-16-8)7-18(2)21(19,20)11-5-10(13)4-3-9(11)6-14/h3-5H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 325.78 g/mol, XLogP of 1.46, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64511136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).