4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol

C12H12F3N3O — CID 105104709

IUPAC4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-6-11(19)10-8-16-18(17-10)9-4-2-1-3-5-9/h1-5,8,11,19H,6-7H2
InChIKeyYWSHOSRBJRNKRL-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.64
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol

4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol (PubChem CID 105104709) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol
PubChem CID105104709
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-6-11(19)10-8-16-18(17-10)9-4-2-1-3-5-9/h1-5,8,11,19H,6-7H2
InChIKeyYWSHOSRBJRNKRL-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol (CID 105104709) is 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol is OC(CCC(F)(F)F)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol?
The InChIKey is YWSHOSRBJRNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)7-6-11(19)10-8-16-18(17-10)9-4-2-1-3-5-9/h1-5,8,11,19H,6-7H2.
What are the key properties of 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol?
4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol has a molecular weight of 271.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-phenyltriazol-4-yl)butan-1-ol is sourced from PubChem (CID 105104709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).