4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide

C18H19FN4O2S — CID 50975028

IUPAC4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCc2nc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4O2S/c1-13-21-18(23(22-13)16-8-6-15(19)7-9-16)12-5-14-3-10-17(11-4-14)26(24,25)20-2/h3-4,6-11,20H,5,12H2,1-2H3
InChIKeyPCZDPNKHGTVFHP-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.41
Rot. Bonds6

About 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide

4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 50975028) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID50975028
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCc2nc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4O2S/c1-13-21-18(23(22-13)16-8-6-15(19)7-9-16)12-5-14-3-10-17(11-4-14)26(24,25)20-2/h3-4,6-11,20H,5,12H2,1-2H3
InChIKeyPCZDPNKHGTVFHP-UHFFFAOYSA-N
XLogP2.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide (CID 50975028) is 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CCc2nc(C)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is PCZDPNKHGTVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-13-21-18(23(22-13)16-8-6-15(19)7-9-16)12-5-14-3-10-17(11-4-14)26(24,25)20-2/h3-4,6-11,20H,5,12H2,1-2H3.
What are the key properties of 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide?
4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 374.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 50975028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).