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

C17H12F6N4O — CID 86601206

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol
SMILESOCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H12F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,28H,8-9H2
InChIKeyAHGMYBYGLJHCDR-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.92
Rot. Bonds4

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

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol (PubChem CID 86601206) has the molecular formula C17H12F6N4O and a molecular weight of 402.30 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol
PubChem CID86601206
Molecular FormulaC17H12F6N4O
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol
SMILESOCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H12F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,28H,8-9H2
InChIKeyAHGMYBYGLJHCDR-UHFFFAOYSA-N
XLogP3.92
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol (CID 86601206) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol is OCc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol?
The InChIKey is AHGMYBYGLJHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)8-27-15(14(9-28)25-26-27)11-2-1-3-24-7-11/h1-7,28H,8-9H2.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol has a molecular weight of 402.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methanol is sourced from PubChem (CID 86601206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).