4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide

C17H16Cl2N4O2S — CID 22772098

IUPAC4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)c(C)cc1Cl
InChIInChI=1S/C17H16Cl2N4O2S/c1-11-7-16(12(2)6-15(11)19)26(24,25)22-17-20-10-23(21-17)9-13-4-3-5-14(18)8-13/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyHYGAIIQJADZNFK-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.05
Rot. Bonds5

About 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide

4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 22772098) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID22772098
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)c(C)cc1Cl
InChIInChI=1S/C17H16Cl2N4O2S/c1-11-7-16(12(2)6-15(11)19)26(24,25)22-17-20-10-23(21-17)9-13-4-3-5-14(18)8-13/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyHYGAIIQJADZNFK-UHFFFAOYSA-N
XLogP4.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772192
2,5-dichloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772197
4-chloro-N-[2-(3-chlorophenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 19680922
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022679
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide (CID 22772098) is 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is HYGAIIQJADZNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-11-7-16(12(2)6-15(11)19)26(24,25)22-17-20-10-23(21-17)9-13-4-3-5-14(18)8-13/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide?
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 411.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 22772098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).