3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide

C12H20F2N4O2S — CID 167819031

IUPAC3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCc1cn(CC2CCC(F)(F)CC2)nn1
InChIInChI=1S/C12H20F2N4O2S/c13-12(14)5-3-10(4-6-12)8-18-9-11(16-17-18)2-1-7-21(15,19)20/h9-10H,1-8H2,(H2,15,19,20)
InChIKeyBFYFUYIODPARSN-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.32
Rot. Bonds6

About 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide

3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide (PubChem CID 167819031) has the molecular formula C12H20F2N4O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide
PubChem CID167819031
Molecular FormulaC12H20F2N4O2S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC Name3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCc1cn(CC2CCC(F)(F)CC2)nn1
InChIInChI=1S/C12H20F2N4O2S/c13-12(14)5-3-10(4-6-12)8-18-9-11(16-17-18)2-1-7-21(15,19)20/h9-10H,1-8H2,(H2,15,19,20)
InChIKeyBFYFUYIODPARSN-UHFFFAOYSA-N
XLogP1.32
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-Fluoroethyl)triazol-4-yl]hexane-1-thiol
CID 91333124
3-[1-[(3,3-Difluorocyclohexyl)methyl]triazol-4-yl]propan-1-amine
CID 114225075
4-cyclopropyl-1-(1-((3,3,3-trifluoropropyl)sulfonyl)azetidin-3-yl)-1H-1,2,3-triazole
CID 121190381
4-cyclopropyl-1-(1-((3,3,3-trifluoropropyl)sulfonyl)pyrrolidin-3-yl)-1H-1,2,3-triazole
CID 121190831
N-[(1-cyclobutyltriazol-4-yl)methyl]-4-(difluoromethyl)cyclohexane-1-sulfonamide
CID 138013485
2-[1-[(2,2-difluorocyclopentyl)methyl]triazol-4-yl]-N,N-dimethylethanesulfonamide
CID 138051972
1-(2,2-difluorocyclohexyl)-N-[2-(1-ethyltriazol-4-yl)ethyl]methanesulfonamide
CID 166282022
4-(2-Methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole
CID 166288507
2-[1-[2-[1-(Trifluoromethyl)cyclobutyl]ethyl]triazol-4-yl]ethanesulfonamide
CID 167752501
4-[2-[(3,3-Difluoro-1-methylcyclohexyl)methylsulfonyl]ethyl]-1-methyltriazole
CID 167814986
N-[[1-[2-(2,2-difluorocyclopentyl)ethyl]triazol-4-yl]methyl]ethanesulfonamide
CID 167960924
N-[5-[1-(4,4-dimethylpentyl)triazol-4-yl]-4-methylpentyl]-N-methylmethanesulfonamide
CID 146544924

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide?
The IUPAC name of 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide (CID 167819031) is 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide is NS(=O)(=O)CCCc1cn(CC2CCC(F)(F)CC2)nn1.
What is the InChIKey of 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide?
The InChIKey is BFYFUYIODPARSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2S/c13-12(14)5-3-10(4-6-12)8-18-9-11(16-17-18)2-1-7-21(15,19)20/h9-10H,1-8H2,(H2,15,19,20).
What are the key properties of 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide?
3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 167819031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).