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

C18H22F3N3O2 — CID 138485100

IUPAC[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CO)CC1
InChIInChI=1S/C18H22F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9,12-13,25H,5-8,10-11H2,1H3
InChIKeyKBNQUMWMMYFYIK-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.68
Rot. Bonds5

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

[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol (PubChem CID 138485100) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol
PubChem CID138485100
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CO)CC1
InChIInChI=1S/C18H22F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9,12-13,25H,5-8,10-11H2,1H3
InChIKeyKBNQUMWMMYFYIK-UHFFFAOYSA-N
XLogP3.68
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol?
The IUPAC name of [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol (CID 138485100) is [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(CO)CC1.
What is the InChIKey of [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol?
The InChIKey is KBNQUMWMMYFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-24-16(11-26-15-4-2-3-14(9-15)18(19,20)21)22-23-17(24)13-7-5-12(10-25)6-8-13/h2-4,9,12-13,25H,5-8,10-11H2,1H3.
What are the key properties of [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol?
[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol has a molecular weight of 369.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]methanol is sourced from PubChem (CID 138485100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).