[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C17H14F3N3O — CID 138980862

IUPAC[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1c(-c2ccc(C(F)(F)F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)14-8-6-13(7-9-14)16-15(11-24)23(22-21-16)10-12-4-2-1-3-5-12/h1-9,24H,10-11H2
InChIKeyPZXSFALRNAVIQU-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.50
Rot. Bonds4

About [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 138980862) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID138980862
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESOCc1c(-c2ccc(C(F)(F)F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)14-8-6-13(7-9-14)16-15(11-24)23(22-21-16)10-12-4-2-1-3-5-12/h1-9,24H,10-11H2
InChIKeyPZXSFALRNAVIQU-UHFFFAOYSA-N
XLogP3.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 138980862) is [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is OCc1c(-c2ccc(C(F)(F)F)cc2)nnn1Cc1ccccc1.
What is the InChIKey of [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is PZXSFALRNAVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)14-8-6-13(7-9-14)16-15(11-24)23(22-21-16)10-12-4-2-1-3-5-12/h1-9,24H,10-11H2.
What are the key properties of [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
[3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 333.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 138980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).