4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C16H19F3N4O3S — CID 10237734

IUPAC4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOC1CCCC(c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C16H19F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h5-8,10,12H,2-4,9H2,1H3,(H2,20,24,25)
InChIKeyXBCVSCYCSKOHGN-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.61
Rot. Bonds4

About 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 10237734) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID10237734
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOC1CCCC(c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C16H19F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h5-8,10,12H,2-4,9H2,1H3,(H2,20,24,25)
InChIKeyXBCVSCYCSKOHGN-UHFFFAOYSA-N
XLogP2.61
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-cyclohexyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonamide
CID 10215797
4-[5-(cyclohexen-1-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 69351612
4-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10133073
4-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 22226652
4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150060
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10403773
4-[5-(2,3-dichlorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 22226762
4-[1-[(3-methoxycyclohexyl)amino]ethyl]benzenesulfonamide
CID 103911415
4-[2-[(3-methoxycyclohexyl)amino]ethyl]benzenesulfonamide
CID 106872019
4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 142958900
4-[5-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10251963
4-(3-cyclohexyl-4,5,6,7-tetrahydroindazol-2-yl)benzenesulfonamide
CID 10970415

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 10237734) is 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is COC1CCCC(c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is XBCVSCYCSKOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h5-8,10,12H,2-4,9H2,1H3,(H2,20,24,25).
What are the key properties of 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 404.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxycyclohexyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10237734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).