2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline

C13H16N4 — CID 86820110

IUPAC2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline
SMILESCc1cccc(-c2n[nH]c(C3CCC3)n2)c1N
InChIInChI=1S/C13H16N4/c1-8-4-2-7-10(11(8)14)13-15-12(16-17-13)9-5-3-6-9/h2,4,7,9H,3,5-6,14H2,1H3,(H,15,16,17)
InChIKeyOLJCIKRGEDRESL-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.63
Rot. Bonds2

About 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline

2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline (PubChem CID 86820110) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline.

Molecular Properties

Compound Name2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline
PubChem CID86820110
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline
SMILESCc1cccc(-c2n[nH]c(C3CCC3)n2)c1N
InChIInChI=1S/C13H16N4/c1-8-4-2-7-10(11(8)14)13-15-12(16-17-13)9-5-3-6-9/h2,4,7,9H,3,5-6,14H2,1H3,(H,15,16,17)
InChIKeyOLJCIKRGEDRESL-UHFFFAOYSA-N
XLogP2.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline?
The IUPAC name of 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline (CID 86820110) is 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline.
What is the SMILES notation for 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline?
The canonical SMILES for 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline is Cc1cccc(-c2n[nH]c(C3CCC3)n2)c1N.
What is the InChIKey of 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline?
The InChIKey is OLJCIKRGEDRESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-8-4-2-7-10(11(8)14)13-15-12(16-17-13)9-5-3-6-9/h2,4,7,9H,3,5-6,14H2,1H3,(H,15,16,17).
What are the key properties of 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline?
2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline has a molecular weight of 228.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-6-methylaniline is sourced from PubChem (CID 86820110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).