3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

C5H6F3N3O — CID 140635081

IUPAC3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESOC(CC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3(12)4-9-2-10-11-4/h2-3,12H,1H2,(H,9,10,11)
InChIKeyAGPMXDQJLNZTMT-UHFFFAOYSA-N
MW181.12 g/mol
LogP0.79
Rot. Bonds2

About 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (PubChem CID 140635081) has the molecular formula C5H6F3N3O and a molecular weight of 181.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
PubChem CID140635081
Molecular FormulaC5H6F3N3O
Molecular Weight181.12 g/mol
Exact Mass181.05
IUPAC Name3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESOC(CC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C5H6F3N3O/c6-5(7,8)1-3(12)4-9-2-10-11-4/h2-3,12H,1H2,(H,9,10,11)
InChIKeyAGPMXDQJLNZTMT-UHFFFAOYSA-N
XLogP0.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65362826
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 171859372
2-(3,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 82920324
2-(4-ethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65363176
2-(4-iodophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65479320
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 65362596
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
2-(2-chloro-6-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65363109
(R)-phenyl(1H-1,2,4-triazol-5-yl)methanol
CID 40540193

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (CID 140635081) is 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is OC(CC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The InChIKey is AGPMXDQJLNZTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O/c6-5(7,8)1-3(12)4-9-2-10-11-4/h2-3,12H,1H2,(H,9,10,11).
What are the key properties of 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol has a molecular weight of 181.12 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is sourced from PubChem (CID 140635081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).