N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C20H19ClN6O2S — CID 22771888

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN6O2S/c1-14-19(15(2)27(23-14)17-9-4-3-5-10-17)30(28,29)25-20-22-13-26(24-20)12-16-8-6-7-11-18(16)21/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyGEEFOMPXQCYSRB-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.58
Rot. Bonds6

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 22771888) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID22771888
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN6O2S/c1-14-19(15(2)27(23-14)17-9-4-3-5-10-17)30(28,29)25-20-22-13-26(24-20)12-16-8-6-7-11-18(16)21/h3-11,13H,12H2,1-2H3,(H,24,25)
InChIKeyGEEFOMPXQCYSRB-UHFFFAOYSA-N
XLogP3.58
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide 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 N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 22771888) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is GEEFOMPXQCYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-14-19(15(2)27(23-14)17-9-4-3-5-10-17)30(28,29)25-20-22-13-26(24-20)12-16-8-6-7-11-18(16)21/h3-11,13H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 442.93 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22771888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).