3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol

C8H13F3N4O — CID 106302657

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCCn1cnnc1CNCC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-2-15-5-13-14-7(15)4-12-3-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3
InChIKeyJLPZOYNLOFVXLZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.31
Rot. Bonds5

About 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 106302657) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID106302657
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCCn1cnnc1CNCC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-2-15-5-13-14-7(15)4-12-3-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3
InChIKeyJLPZOYNLOFVXLZ-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 106302657) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol is CCn1cnnc1CNCC(O)C(F)(F)F.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JLPZOYNLOFVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-2-15-5-13-14-7(15)4-12-3-6(16)8(9,10)11/h5-6,12,16H,2-4H2,1H3.
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 238.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 106302657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).