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

C15H17F3N4 — CID 166079560

IUPAC3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1cnnc1C(c1cc(N)cc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C15H17F3N4/c1-22-8-20-21-14(22)13(9-3-2-4-9)10-5-11(15(16,17)18)7-12(19)6-10/h5-9,13H,2-4,19H2,1H3
InChIKeyOPYNUAMBVFONPB-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.35
Rot. Bonds3

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

3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 166079560) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID166079560
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCn1cnnc1C(c1cc(N)cc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C15H17F3N4/c1-22-8-20-21-14(22)13(9-3-2-4-9)10-5-11(15(16,17)18)7-12(19)6-10/h5-9,13H,2-4,19H2,1H3
InChIKeyOPYNUAMBVFONPB-UHFFFAOYSA-N
XLogP3.35
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline (CID 166079560) is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline is Cn1cnnc1C(c1cc(N)cc(C(F)(F)F)c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is OPYNUAMBVFONPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-22-8-20-21-14(22)13(9-3-2-4-9)10-5-11(15(16,17)18)7-12(19)6-10/h5-9,13H,2-4,19H2,1H3.
What are the key properties of 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline?
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 310.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166079560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).