4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole

C11H17F2N3 — CID 146789585

IUPAC4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nncn1C1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2N3/c1-8(2)10-15-14-7-16(10)9-3-5-11(12,13)6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyRVNXXBASOQWLPV-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.15
Rot. Bonds2

About 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole

4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole (PubChem CID 146789585) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole
PubChem CID146789585
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nncn1C1CCC(F)(F)CC1
InChIInChI=1S/C11H17F2N3/c1-8(2)10-15-14-7-16(10)9-3-5-11(12,13)6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyRVNXXBASOQWLPV-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hexazole
CID 3083863
1-cyclohexyl-4-(4-isopropyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192541
2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine
CID 87052206
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
2-[(1S)-2,2-difluorocyclopropyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 129611269
(3R)-1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129622704
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
1-Butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
CID 54455565
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole (CID 146789585) is 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole is CC(C)c1nncn1C1CCC(F)(F)CC1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole?
The InChIKey is RVNXXBASOQWLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-8(2)10-15-14-7-16(10)9-3-5-11(12,13)6-4-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole?
4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole has a molecular weight of 229.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 146789585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).