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

C6H8F3N3O — CID 65362771

IUPAC4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3-4,13H,1-2H2,(H,10,11,12)
InChIKeyNNODXRVBWSDSNW-UHFFFAOYSA-N
MW195.14 g/mol
LogP1.18
Rot. Bonds3

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

4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol (PubChem CID 65362771) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol
PubChem CID65362771
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H8F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3-4,13H,1-2H2,(H,10,11,12)
InChIKeyNNODXRVBWSDSNW-UHFFFAOYSA-N
XLogP1.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol (CID 65362771) is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol is OC(CCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol?
The InChIKey is NNODXRVBWSDSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3-4,13H,1-2H2,(H,10,11,12).
What are the key properties of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol?
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol has a molecular weight of 195.14 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-ol is sourced from PubChem (CID 65362771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).