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

C6H6F5N3O — CID 87847902

IUPAC[3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol
SMILESOCn1cnc(C(F)(F)C(F)(F)CF)n1
InChIInChI=1S/C6H6F5N3O/c7-1-5(8,9)6(10,11)4-12-2-14(3-15)13-4/h2,15H,1,3H2
InChIKeyLFXDJEGYIRQAII-UHFFFAOYSA-N
MW231.12 g/mol
LogP0.92
Rot. Bonds4

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

[3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol (PubChem CID 87847902) has the molecular formula C6H6F5N3O and a molecular weight of 231.12 g/mol. Its IUPAC name is [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol.

Molecular Properties

Compound Name[3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol
PubChem CID87847902
Molecular FormulaC6H6F5N3O
Molecular Weight231.12 g/mol
Exact Mass231.04
IUPAC Name[3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol
SMILESOCn1cnc(C(F)(F)C(F)(F)CF)n1
InChIInChI=1S/C6H6F5N3O/c7-1-5(8,9)6(10,11)4-12-2-14(3-15)13-4/h2,15H,1,3H2
InChIKeyLFXDJEGYIRQAII-UHFFFAOYSA-N
XLogP0.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Heptafluoropropyl)-3-methoxy-1-methyl-1H-1,2,4-triazole
CID 11254517
3-(pentafluoroethyl)-1H-1,2,4-triazole 1-ylmethanol
CID 23149128
1-(Hydroxymethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 23149140
1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 23149170
1-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]ethanol
CID 57028757
[3-(Fluoromethyl)-1,2,4-triazol-1-yl]methanol
CID 57050035
2-[3-(Trifluoromethyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 57147252
3-(1,1-Difluoroethyl)-1-methyl-1,2,4-triazole
CID 59330590
2,2,2-Trifluoro-1-(1-methyl-1,2,4-triazol-3-yl)ethanol
CID 59330640
3-(pentafluoropropyl)-1H-1,2,4-triazole 1-ylmethanol
CID 69472091
1-(chloromethyl)-3-(pentafluoropropyl)-1H-1,2,4-triazole
CID 86612678
1-(Chloromethyl)-3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazole
CID 87847907

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol?
The IUPAC name of [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol (CID 87847902) is [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol.
What is the SMILES notation for [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol?
The canonical SMILES for [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol is OCn1cnc(C(F)(F)C(F)(F)CF)n1.
What is the InChIKey of [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol?
The InChIKey is LFXDJEGYIRQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N3O/c7-1-5(8,9)6(10,11)4-12-2-14(3-15)13-4/h2,15H,1,3H2.
What are the key properties of [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol?
[3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol has a molecular weight of 231.12 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,2,2,3-pentafluoropropyl)-1,2,4-triazol-1-yl]methanol is sourced from PubChem (CID 87847902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).