1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide

C17H20F2N6O2S — CID 53008626

IUPAC1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cnn(C(F)F)c3C)n[nH]2)cc1
InChIInChI=1S/C17H20F2N6O2S/c1-11-3-5-13(6-4-11)9-16-22-15(23-24-16)7-8-21-28(26,27)14-10-20-25(12(14)2)17(18)19/h3-6,10,17,21H,7-9H2,1-2H3,(H,22,23,24)
InChIKeyHSZMNERHLHQBFS-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.12
Rot. Bonds8

About 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide

1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide (PubChem CID 53008626) has the molecular formula C17H20F2N6O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide
PubChem CID53008626
Molecular FormulaC17H20F2N6O2S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cnn(C(F)F)c3C)n[nH]2)cc1
InChIInChI=1S/C17H20F2N6O2S/c1-11-3-5-13(6-4-11)9-16-22-15(23-24-16)7-8-21-28(26,27)14-10-20-25(12(14)2)17(18)19/h3-6,10,17,21H,7-9H2,1-2H3,(H,22,23,24)
InChIKeyHSZMNERHLHQBFS-UHFFFAOYSA-N
XLogP2.12
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide (CID 53008626) is 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide is Cc1ccc(Cc2nc(CCNS(=O)(=O)c3cnn(C(F)F)c3C)n[nH]2)cc1.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide?
The InChIKey is HSZMNERHLHQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O2S/c1-11-3-5-13(6-4-11)9-16-22-15(23-24-16)7-8-21-28(26,27)14-10-20-25(12(14)2)17(18)19/h3-6,10,17,21H,7-9H2,1-2H3,(H,22,23,24).
What are the key properties of 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide?
1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide has a molecular weight of 410.45 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 53008626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).