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

C8H13F3N4O — CID 80681844

IUPAC1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
SMILESCn1cnc(CCNCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-5-13-7(14-15)2-3-12-4-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3
InChIKeyLQSCRYPDQPZTNY-UHFFFAOYSA-N
MW238.21 g/mol
LogP-0.13
Rot. Bonds5

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

1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol (PubChem CID 80681844) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
PubChem CID80681844
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
SMILESCn1cnc(CCNCC(O)C(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-5-13-7(14-15)2-3-12-4-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3
InChIKeyLQSCRYPDQPZTNY-UHFFFAOYSA-N
XLogP-0.13
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-0.13
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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol (CID 80681844) is 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol is Cn1cnc(CCNCC(O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol?
The InChIKey is LQSCRYPDQPZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-15-5-13-7(14-15)2-3-12-4-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol?
1,1,1-trifluoro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol has a molecular weight of 238.21 g/mol, XLogP of -0.13, 5 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-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 80681844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).