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

C12H16N4 — CID 61376254

IUPAC3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1c(C)nnc1-c1cccc(N)c1
InChIInChI=1S/C12H16N4/c1-3-7-16-9(2)14-15-12(16)10-5-4-6-11(13)8-10/h4-6,8H,3,7,13H2,1-2H3
InChIKeyLXVISOUENOTDPD-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.25
Rot. Bonds3

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

3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61376254) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
PubChem CID61376254
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1c(C)nnc1-c1cccc(N)c1
InChIInChI=1S/C12H16N4/c1-3-7-16-9(2)14-15-12(16)10-5-4-6-11(13)8-10/h4-6,8H,3,7,13H2,1-2H3
InChIKeyLXVISOUENOTDPD-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-methyl-4-propyl-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 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline (CID 61376254) is 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline is CCCn1c(C)nnc1-c1cccc(N)c1.
What is the InChIKey of 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is LXVISOUENOTDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-7-16-9(2)14-15-12(16)10-5-4-6-11(13)8-10/h4-6,8H,3,7,13H2,1-2H3.
What are the key properties of 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61376254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).