1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol

C9H15F3N4O — CID 66191792

IUPAC1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
SMILESCCCNCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-2-3-13-4-7-5-16(15-14-7)6-8(17)9(10,11)12/h5,8,13,17H,2-4,6H2,1H3
InChIKeyAEYPSMJWVYCKLV-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.70
Rot. Bonds6

About 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol (PubChem CID 66191792) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
PubChem CID66191792
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
SMILESCCCNCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-2-3-13-4-7-5-16(15-14-7)6-8(17)9(10,11)12/h5,8,13,17H,2-4,6H2,1H3
InChIKeyAEYPSMJWVYCKLV-UHFFFAOYSA-N
XLogP0.70
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.70
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 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol (CID 66191792) is 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol is CCCNCc1cn(CC(O)C(F)(F)F)nn1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
The InChIKey is AEYPSMJWVYCKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-2-3-13-4-7-5-16(15-14-7)6-8(17)9(10,11)12/h5,8,13,17H,2-4,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol has a molecular weight of 252.24 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 66191792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).