[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine

C9H15F3N4O — CID 103213774

IUPAC[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-2-16-7(14-15-8(16)5-13)3-4-17-6-9(10,11)12/h2-6,13H2,1H3
InChIKeyDUSOOCGZVXHTDM-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.88
Rot. Bonds6

About [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103213774) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103213774
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-2-16-7(14-15-8(16)5-13)3-4-17-6-9(10,11)12/h2-6,13H2,1H3
InChIKeyDUSOOCGZVXHTDM-UHFFFAOYSA-N
XLogP0.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 103213774) is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is DUSOOCGZVXHTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-2-16-7(14-15-8(16)5-13)3-4-17-6-9(10,11)12/h2-6,13H2,1H3.
What are the key properties of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103213774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).