4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole

C12H19F2N3 — CID 114226808

IUPAC4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H19F2N3/c1-11(2,3)17-8-15-16-10(17)9-5-4-6-12(13,14)7-9/h8-9H,4-7H2,1-3H3
InChIKeyFWEGZKFZZBGABI-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.33
Rot. Bonds1

About 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole

4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole (PubChem CID 114226808) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole
PubChem CID114226808
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1C1CCCC(F)(F)C1
InChIInChI=1S/C12H19F2N3/c1-11(2,3)17-8-15-16-10(17)9-5-4-6-12(13,14)7-9/h8-9H,4-7H2,1-3H3
InChIKeyFWEGZKFZZBGABI-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.33
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
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
5-cyclohexyl-1-methyl-1H-1,2,4-triazole
CID 15496060
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-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole (CID 114226808) is 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole is CC(C)(C)n1cnnc1C1CCCC(F)(F)C1.
What is the InChIKey of 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole?
The InChIKey is FWEGZKFZZBGABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-11(2,3)17-8-15-16-10(17)9-5-4-6-12(13,14)7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole?
4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole has a molecular weight of 243.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,3-difluorocyclohexyl)-1,2,4-triazole is sourced from PubChem (CID 114226808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).