2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine

C8H13F3N4O — CID 80682491

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESCn1cnc(CCNCCOC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-6-13-7(14-15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyHMECWRZQERAZSV-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.48
Rot. Bonds6

About 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine

2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine (PubChem CID 80682491) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
PubChem CID80682491
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESCn1cnc(CCNCCOC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-15-6-13-7(14-15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyHMECWRZQERAZSV-UHFFFAOYSA-N
XLogP0.48
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.48
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 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine (CID 80682491) is 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine is Cn1cnc(CCNCCOC(F)(F)F)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The InChIKey is HMECWRZQERAZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-15-6-13-7(14-15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine?
2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine has a molecular weight of 238.21 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine is sourced from PubChem (CID 80682491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).