[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol

C14H22F3N3O — CID 104622976

IUPAC[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-13(2,3)20-11(8-21)18-19-12(20)9-6-4-5-7-10(9)14(15,16)17/h9-10,21H,4-8H2,1-3H3
InChIKeyIMXOKIMLNIEJKP-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.36
Rot. Bonds2

About [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 104622976) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
PubChem CID104622976
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-13(2,3)20-11(8-21)18-19-12(20)9-6-4-5-7-10(9)14(15,16)17/h9-10,21H,4-8H2,1-3H3
InChIKeyIMXOKIMLNIEJKP-UHFFFAOYSA-N
XLogP3.36
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 81934215
CID 81934215
CID 81934435
CID 81934435
CID 81934463
CID 81934463
CID 81934490
CID 81934490
CID 81934511
CID 81934511
CID 81934529
CID 81934529
CID 81934550
CID 81934550
CID 81934572
CID 81934572
CID 81934653
CID 81934653
CID 81934695
CID 81934695
CID 81934737
CID 81934737
CID 81934783
CID 81934783

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol (CID 104622976) is [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C1CCCCC1C(F)(F)F.
What is the InChIKey of [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is IMXOKIMLNIEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-13(2,3)20-11(8-21)18-19-12(20)9-6-4-5-7-10(9)14(15,16)17/h9-10,21H,4-8H2,1-3H3.
What are the key properties of [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 305.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 104622976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).