3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C13H18F3N7O — CID 91775825

IUPAC3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2cnc(C(F)(F)F)n2)nnc1C1CC(N)C1
InChIInChI=1S/C13H18F3N7O/c1-24-3-2-23-10(19-20-11(23)8-4-9(17)5-8)6-22-7-18-12(21-22)13(14,15)16/h7-9H,2-6,17H2,1H3
InChIKeyOPYGYKQVQFETOV-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.79
Rot. Bonds6

About 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91775825) has the molecular formula C13H18F3N7O and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91775825
Molecular FormulaC13H18F3N7O
Molecular Weight345.33 g/mol
Exact Mass345.15
IUPAC Name3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2cnc(C(F)(F)F)n2)nnc1C1CC(N)C1
InChIInChI=1S/C13H18F3N7O/c1-24-3-2-23-10(19-20-11(23)8-4-9(17)5-8)6-22-7-18-12(21-22)13(14,15)16/h7-9H,2-6,17H2,1H3
InChIKeyOPYGYKQVQFETOV-UHFFFAOYSA-N
XLogP0.79
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cis-3-[5-[(dimethylamino)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91765640
(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine
CID 164634458
5-propan-2-yl-3-[(1S)-2-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]cyclopropyl]-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
CID 174089440
4-(2-Methylpropyl)-3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 72129865
trans-3-[5-[(4-fluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91765055
cis-3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91766313
4-(2-methylpropyl)-3-[(2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773988
4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
CID 95773989
4,4-Difluoro-1-[4-(2-methoxyethyl)-5-(1-methyl-1,2,4-triazol-3-yl)-1,2,4-triazol-3-yl]-2-methylpiperidine
CID 154778884
[trans-3-(4-cyclopropyl-5-{[3-(methoxymethyl)-1H-1,2,4-triazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91782735
1-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]-2-methylbutan-1-amine
CID 62709364
1-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-amine
CID 62710050

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91775825) is 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(Cn2cnc(C(F)(F)F)n2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is OPYGYKQVQFETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7O/c1-24-3-2-23-10(19-20-11(23)8-4-9(17)5-8)6-22-7-18-12(21-22)13(14,15)16/h7-9H,2-6,17H2,1H3.
What are the key properties of 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 345.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91775825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).