3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol

C10H17F3N4O — CID 113326915

IUPAC3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4O/c11-10(12,13)3-1-4-14-7-9-8-17(16-15-9)5-2-6-18/h8,14,18H,1-7H2
InChIKeyQSWCWDBAZROOBA-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.09
Rot. Bonds8

About 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 113326915) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol
PubChem CID113326915
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC Name3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4O/c11-10(12,13)3-1-4-14-7-9-8-17(16-15-9)5-2-6-18/h8,14,18H,1-7H2
InChIKeyQSWCWDBAZROOBA-UHFFFAOYSA-N
XLogP1.09
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol (CID 113326915) is 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNCCCC(F)(F)F)nn1.
What is the InChIKey of 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is QSWCWDBAZROOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c11-10(12,13)3-1-4-14-7-9-8-17(16-15-9)5-2-6-18/h8,14,18H,1-7H2.
What are the key properties of 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 266.27 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 113326915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).