4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

C12H18F3N3 — CID 113434044

IUPAC4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(2)18-7-16-17-11(18)9-5-3-4-6-10(9)12(13,14)15/h7-10H,3-6H2,1-2H3
InChIKeyZSFVXFCWNBYYPB-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.70
Rot. Bonds2

About 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole

4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (PubChem CID 113434044) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
PubChem CID113434044
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
SMILESCC(C)n1cnnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(2)18-7-16-17-11(18)9-5-3-4-6-10(9)12(13,14)15/h7-10H,3-6H2,1-2H3
InChIKeyZSFVXFCWNBYYPB-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methylpropan-2-amine
CID 72866390
4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
CID 77085462
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
(3R)-1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129622704
1-(Cyclohexylmethyl)-3-(difluoromethyl)-5-methyl-1,2,4-triazole
CID 68264932
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
1-(2,2-Difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
CID 126500044
3-(4-Fluorocyclohexyl)-4,5-dimethyl-1,2,4-triazole
CID 142265865
4-(4,4-Difluorocyclohexyl)-3-methyl-1,2,4-triazole
CID 146430978
4-(4,4-Difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole
CID 146789585
Ethane;1-propan-2-yl-4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 176692230
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64754252

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole (CID 113434044) is 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is CC(C)n1cnnc1C1CCCCC1C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
The InChIKey is ZSFVXFCWNBYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8(2)18-7-16-17-11(18)9-5-3-4-6-10(9)12(13,14)15/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole?
4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole has a molecular weight of 261.29 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole is sourced from PubChem (CID 113434044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).