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

C14H13ClF2N6O2S — CID 46268338

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cnn1C(F)F
InChIInChI=1S/C14H13ClF2N6O2S/c1-9-12(6-19-23(9)13(16)17)26(24,25)21-14-18-8-22(20-14)7-10-2-4-11(15)5-3-10/h2-6,8,13H,7H2,1H3,(H,20,21)
InChIKeyPVABOVFEUPPGEG-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.68
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (PubChem CID 46268338) has the molecular formula C14H13ClF2N6O2S and a molecular weight of 402.81 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
PubChem CID46268338
Molecular FormulaC14H13ClF2N6O2S
Molecular Weight402.81 g/mol
Exact Mass402.05
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cnn1C(F)F
InChIInChI=1S/C14H13ClF2N6O2S/c1-9-12(6-19-23(9)13(16)17)26(24,25)21-14-18-8-22(20-14)7-10-2-4-11(15)5-3-10/h2-6,8,13H,7H2,1H3,(H,20,21)
InChIKeyPVABOVFEUPPGEG-UHFFFAOYSA-N
XLogP2.68
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022679
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 19581972
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022737
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582127
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771887
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771717
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20896504
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022917
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (CID 46268338) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cnn1C(F)F.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The InChIKey is PVABOVFEUPPGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N6O2S/c1-9-12(6-19-23(9)13(16)17)26(24,25)21-14-18-8-22(20-14)7-10-2-4-11(15)5-3-10/h2-6,8,13H,7H2,1H3,(H,20,21).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide has a molecular weight of 402.81 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 46268338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).