3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline

C12H13F3N4O — CID 62710723

IUPAC3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline
SMILESCOCCn1cnnc1-c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4O/c1-20-3-2-19-7-17-18-11(19)8-4-9(12(13,14)15)6-10(16)5-8/h4-7H,2-3,16H2,1H3
InChIKeyMWNWLICPBLRVTM-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.19
Rot. Bonds4

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

3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline (PubChem CID 62710723) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline
PubChem CID62710723
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline
SMILESCOCCn1cnnc1-c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N4O/c1-20-3-2-19-7-17-18-11(19)8-4-9(12(13,14)15)6-10(16)5-8/h4-7H,2-3,16H2,1H3
InChIKeyMWNWLICPBLRVTM-UHFFFAOYSA-N
XLogP2.19
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline (CID 62710723) is 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline is COCCn1cnnc1-c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline?
The InChIKey is MWNWLICPBLRVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-20-3-2-19-7-17-18-11(19)8-4-9(12(13,14)15)6-10(16)5-8/h4-7H,2-3,16H2,1H3.
What are the key properties of 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline?
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline has a molecular weight of 286.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 62710723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).