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

C12H12F3N3O — CID 50852584

IUPAC3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-9(3-5-10)11-8-18(17-16-11)6-1-7-19/h2-5,8,19H,1,6-7H2
InChIKeyADRJTJRQBPLWJX-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.35
Rot. Bonds4

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

3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol (PubChem CID 50852584) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol
PubChem CID50852584
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-9(3-5-10)11-8-18(17-16-11)6-1-7-19/h2-5,8,19H,1,6-7H2
InChIKeyADRJTJRQBPLWJX-UHFFFAOYSA-N
XLogP2.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzyl-1H-1,2,3-triazol-4-yl)methanol
CID 11651290
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
3-[4-(4-Tert-butylphenyl)triazol-1-yl]propanoic acid
CID 162649266
{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56828295
{1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56828296
1-Ethyl-4-phenyltriazole
CID 22944458
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
1-Butyl-4-phenyltriazole
CID 45378439
1-Benzyl-4-(4-methylphenyl)-1h-1,2,3-triazole
CID 57332736
1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 75176209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol (CID 50852584) is 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol is OCCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol?
The InChIKey is ADRJTJRQBPLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-9(3-5-10)11-8-18(17-16-11)6-1-7-19/h2-5,8,19H,1,6-7H2.
What are the key properties of 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol?
3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol has a molecular weight of 271.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 50852584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).