N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide

C15H16ClFN6O2S — CID 17022737

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1C
InChIInChI=1S/C15H16ClFN6O2S/c1-3-23-10(2)14(7-19-23)26(24,25)21-15-18-9-22(20-15)8-11-12(16)5-4-6-13(11)17/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKeyBRVRBHBWCKRFIS-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.44
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide (PubChem CID 17022737) has the molecular formula C15H16ClFN6O2S and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
PubChem CID17022737
Molecular FormulaC15H16ClFN6O2S
Molecular Weight398.85 g/mol
Exact Mass398.07
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1C
InChIInChI=1S/C15H16ClFN6O2S/c1-3-23-10(2)14(7-19-23)26(24,25)21-15-18-9-22(20-15)8-11-12(16)5-4-6-13(11)17/h4-7,9H,3,8H2,1-2H3,(H,20,21)
InChIKeyBRVRBHBWCKRFIS-UHFFFAOYSA-N
XLogP2.44
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.44
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
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19477357
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472204
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-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 4775494
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
CID 46268338
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
2,5-dichloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772197
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772192
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 17022917
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22207203

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide (CID 17022737) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide is CCn1ncc(S(=O)(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1C.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The InChIKey is BRVRBHBWCKRFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN6O2S/c1-3-23-10(2)14(7-19-23)26(24,25)21-15-18-9-22(20-15)8-11-12(16)5-4-6-13(11)17/h4-7,9H,3,8H2,1-2H3,(H,20,21).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide has a molecular weight of 398.85 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 17022737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).