N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C15H16Cl2N6O2S — CID 22772007

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H16Cl2N6O2S/c1-9-14(10(2)22(3)19-9)26(24,25)21-15-18-8-23(20-15)7-11-4-5-12(16)13(17)6-11/h4-6,8H,7H2,1-3H3,(H,20,21)
InChIKeyLCJUSCUXSOEPHJ-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.78
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 22772007) has the molecular formula C15H16Cl2N6O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID22772007
Molecular FormulaC15H16Cl2N6O2S
Molecular Weight415.31 g/mol
Exact Mass414.04
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H16Cl2N6O2S/c1-9-14(10(2)22(3)19-9)26(24,25)21-15-18-8-23(20-15)7-11-4-5-12(16)13(17)6-11/h4-6,8H,7H2,1-3H3,(H,20,21)
InChIKeyLCJUSCUXSOEPHJ-UHFFFAOYSA-N
XLogP2.78
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 22772007) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is LCJUSCUXSOEPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N6O2S/c1-9-14(10(2)22(3)19-9)26(24,25)21-15-18-8-23(20-15)7-11-4-5-12(16)13(17)6-11/h4-6,8H,7H2,1-3H3,(H,20,21).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 415.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 22772007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).