4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline

C13H18N4 — CID 62721082

IUPAC4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C(C)(C)C)nc1-c1ccc(N)cc1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-15-11(17(4)16-12)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3
InChIKeyFUMONTQRVRJMCT-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.36
Rot. Bonds1

About 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline

4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62721082) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62721082
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C(C)(C)C)nc1-c1ccc(N)cc1
InChIInChI=1S/C13H18N4/c1-13(2,3)12-15-11(17(4)16-12)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3
InChIKeyFUMONTQRVRJMCT-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline (CID 62721082) is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(C(C)(C)C)nc1-c1ccc(N)cc1.
What is the InChIKey of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is FUMONTQRVRJMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-13(2,3)12-15-11(17(4)16-12)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline?
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62721082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).