3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide

C13H17FN4O2S — CID 131936854

IUPAC3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide
SMILESCCCCn1nc(C)nc1-c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-4-7-18-13(16-9(2)17-18)11-8-10(21(15,19)20)5-6-12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19,20)
InChIKeyKCMBKVDHZBWDEV-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.84
Rot. Bonds5

About 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide

3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 131936854) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide
PubChem CID131936854
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide
SMILESCCCCn1nc(C)nc1-c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-4-7-18-13(16-9(2)17-18)11-8-10(21(15,19)20)5-6-12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19,20)
InChIKeyKCMBKVDHZBWDEV-UHFFFAOYSA-N
XLogP1.84
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide (CID 131936854) is 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide is CCCCn1nc(C)nc1-c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is KCMBKVDHZBWDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-3-4-7-18-13(16-9(2)17-18)11-8-10(21(15,19)20)5-6-12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19,20).
What are the key properties of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide?
3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 131936854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).