4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline

C17H15F3N4O — CID 126642558

IUPAC4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(CCc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)25-15-7-1-12(2-8-15)9-10-24-11-22-16(23-24)13-3-5-14(21)6-4-13/h1-8,11H,9-10,21H2
InChIKeyIKMMUQUETKWVBK-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.67
Rot. Bonds5

About 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline

4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 126642558) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline
PubChem CID126642558
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(CCc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)25-15-7-1-12(2-8-15)9-10-24-11-22-16(23-24)13-3-5-14(21)6-4-13/h1-8,11H,9-10,21H2
InChIKeyIKMMUQUETKWVBK-UHFFFAOYSA-N
XLogP3.67
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.67
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 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline (CID 126642558) is 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncn(CCc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is IKMMUQUETKWVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)25-15-7-1-12(2-8-15)9-10-24-11-22-16(23-24)13-3-5-14(21)6-4-13/h1-8,11H,9-10,21H2.
What are the key properties of 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline?
4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 348.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 126642558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).