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

C8H13F3N4O — CID 112592777

IUPAC[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1CC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-16-3-2-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3
InChIKeyQDEQNELDYWILCC-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.49
Rot. Bonds5

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

[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592777) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112592777
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1CC(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-16-3-2-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3
InChIKeyQDEQNELDYWILCC-UHFFFAOYSA-N
XLogP0.49
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593682
[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592780
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
[4-(2-methoxyethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanamine
CID 112592807
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
[4-(2-methoxyethyl)-5-(2,4,6-trifluorophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115943970
3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
[4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592799
[5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593792
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 103213774

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (CID 112592777) is [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1CC(F)(F)F.
What is the InChIKey of [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QDEQNELDYWILCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-16-3-2-15-6(4-8(9,10)11)13-14-7(15)5-12/h2-5,12H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
[4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 238.21 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).