3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol

C13H14F3N3O — CID 59645346

IUPAC3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCCO
InChIInChI=1S/C13H14F3N3O/c1-9-12(3-2-8-20)18-19(17-9)11-6-4-10(5-7-11)13(14,15)16/h4-7,20H,2-3,8H2,1H3
InChIKeyCOFLGVJSKOWULP-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.52
Rot. Bonds4

About 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol

3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol (PubChem CID 59645346) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol
PubChem CID59645346
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCCO
InChIInChI=1S/C13H14F3N3O/c1-9-12(3-2-8-20)18-19(17-9)11-6-4-10(5-7-11)13(14,15)16/h4-7,20H,2-3,8H2,1H3
InChIKeyCOFLGVJSKOWULP-UHFFFAOYSA-N
XLogP2.52
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol (CID 59645346) is 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol is Cc1nn(-c2ccc(C(F)(F)F)cc2)nc1CCCO.
What is the InChIKey of 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol?
The InChIKey is COFLGVJSKOWULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-9-12(3-2-8-20)18-19(17-9)11-6-4-10(5-7-11)13(14,15)16/h4-7,20H,2-3,8H2,1H3.
What are the key properties of 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol?
3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol has a molecular weight of 285.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol is sourced from PubChem (CID 59645346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).