[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol

C8H12F3N3O — CID 115523337

IUPAC[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nncn1CCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)3-1-2-4-14-6-12-13-7(14)5-15/h6,15H,1-5H2
InChIKeyQANWNAYBRMQMMT-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.50
Rot. Bonds5

About [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol

[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115523337) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115523337
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nncn1CCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c9-8(10,11)3-1-2-4-14-6-12-13-7(14)5-15/h6,15H,1-5H2
InChIKeyQANWNAYBRMQMMT-UHFFFAOYSA-N
XLogP1.50
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol (CID 115523337) is [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol is OCc1nncn1CCCCC(F)(F)F.
What is the InChIKey of [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is QANWNAYBRMQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c9-8(10,11)3-1-2-4-14-6-12-13-7(14)5-15/h6,15H,1-5H2.
What are the key properties of [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol?
[4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 223.20 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5,5-trifluoropentyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115523337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).