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

C9H15F3N4O — CID 55201137

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCn1cnnc1CCNCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)2-3-13-4-5-17-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyOVNFYECZFXJUEW-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.53
Rot. Bonds7

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

2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 55201137) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID55201137
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCn1cnnc1CCNCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)2-3-13-4-5-17-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyOVNFYECZFXJUEW-UHFFFAOYSA-N
XLogP0.53
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.53
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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Related Compounds

2-(4-methyl-4H-1,2,4-triazol-3-yl)morpholine dihydrochloride
CID 86811670
2-(4-ethyl-4H-1,2,4-triazol-3-yl)morpholine
CID 62692797
3-[1-(2,2,2-Trifluoroethyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 110209422
5-Propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 166500038
1-[2-(Difluoromethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 166500553
5-Ethyl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 170028031
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55037738
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55262032
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 62117713
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 62118452
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
2-(4-methyl-4H-1,2,4-triazol-3-yl)morpholine
CID 62691768

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 55201137) is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is Cn1cnnc1CCNCCOCC(F)(F)F.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is OVNFYECZFXJUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-16-7-14-15-8(16)2-3-13-4-5-17-6-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 252.24 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 55201137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).