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

C10H17F3N4O2 — CID 103213767

IUPAC[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O2/c1-18-5-3-17-8(15-16-9(17)6-14)2-4-19-7-10(11,12)13/h2-7,14H2,1H3
InChIKeyVOIRWMUDCVZHRS-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.50
Rot. Bonds8

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

[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103213767) has the molecular formula C10H17F3N4O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103213767
Molecular FormulaC10H17F3N4O2
Molecular Weight282.27 g/mol
Exact Mass282.13
IUPAC Name[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1CCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4O2/c1-18-5-3-17-8(15-16-9(17)6-14)2-4-19-7-10(11,12)13/h2-7,14H2,1H3
InChIKeyVOIRWMUDCVZHRS-UHFFFAOYSA-N
XLogP0.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-yl]ethanamine
CID 57699391
8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163390370
(8S)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928341
(8R)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928368
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55037738
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55201137
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55262032
2-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]ethanol
CID 60302244
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
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 103213767) is [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1CCOCC(F)(F)F.
What is the InChIKey of [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VOIRWMUDCVZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O2/c1-18-5-3-17-8(15-16-9(17)6-14)2-4-19-7-10(11,12)13/h2-7,14H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 282.27 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103213767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).