4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

C15H16F4N4O2S — CID 71296036

IUPAC4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CC3CCCCC3)nn2)c(F)c1F
InChIInChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
InChIKeyAKKBBWYMCAYCPJ-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.59
Rot. Bonds4

About 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71296036) has the molecular formula C15H16F4N4O2S and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71296036
Molecular FormulaC15H16F4N4O2S
Molecular Weight392.38 g/mol
Exact Mass392.09
IUPAC Name4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CC3CCCCC3)nn2)c(F)c1F
InChIInChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
InChIKeyAKKBBWYMCAYCPJ-UHFFFAOYSA-N
XLogP2.59
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71296036) is 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(CC3CCCCC3)nn2)c(F)c1F.
What is the InChIKey of 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is AKKBBWYMCAYCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25).
What are the key properties of 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 392.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71296036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).