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

C12H12F3N3O — CID 652801

IUPAC2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-11(2,19)9-10(12(13,14)15)18(17-16-9)8-6-4-3-5-7-8/h3-7,19H,1-2H3
InChIKeyYIRHOESRBXLVQN-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.51
Rot. Bonds2

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

2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol (PubChem CID 652801) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol
PubChem CID652801
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-11(2,19)9-10(12(13,14)15)18(17-16-9)8-6-4-3-5-7-8/h3-7,19H,1-2H3
InChIKeyYIRHOESRBXLVQN-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol (CID 652801) is 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol is CC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol?
The InChIKey is YIRHOESRBXLVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-11(2,19)9-10(12(13,14)15)18(17-16-9)8-6-4-3-5-7-8/h3-7,19H,1-2H3.
What are the key properties of 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol?
2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol has a molecular weight of 271.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-5-(trifluoromethyl)triazol-4-yl]propan-2-ol is sourced from PubChem (CID 652801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).