[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol

C18H13F6N3O — CID 86601208

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol
SMILESOCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C18H13F6N3O/c19-17(20,21)13-6-11(7-14(8-13)18(22,23)24)9-27-16(15(10-28)25-26-27)12-4-2-1-3-5-12/h1-8,28H,9-10H2
InChIKeyXJXOPZWWTOGUOZ-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.52
Rot. Bonds4

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol (PubChem CID 86601208) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol
PubChem CID86601208
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol
SMILESOCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C18H13F6N3O/c19-17(20,21)13-6-11(7-14(8-13)18(22,23)24)9-27-16(15(10-28)25-26-27)12-4-2-1-3-5-12/h1-8,28H,9-10H2
InChIKeyXJXOPZWWTOGUOZ-UHFFFAOYSA-N
XLogP4.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol (CID 86601208) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol is OCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol?
The InChIKey is XJXOPZWWTOGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c19-17(20,21)13-6-11(7-14(8-13)18(22,23)24)9-27-16(15(10-28)25-26-27)12-4-2-1-3-5-12/h1-8,28H,9-10H2.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol has a molecular weight of 401.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]methanol is sourced from PubChem (CID 86601208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).