3-(1-butyltriazol-4-yl)aniline

C12H16N4 — CID 123699431

IUPAC3-(1-butyltriazol-4-yl)aniline
SMILESCCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H16N4/c1-2-3-7-16-9-12(14-15-16)10-5-4-6-11(13)8-10/h4-6,8-9H,2-3,7,13H2,1H3
InChIKeyRHKUZNMRTJAQMV-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.33
Rot. Bonds4

About 3-(1-butyltriazol-4-yl)aniline

3-(1-butyltriazol-4-yl)aniline (PubChem CID 123699431) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-(1-butyltriazol-4-yl)aniline.

Molecular Properties

Compound Name3-(1-butyltriazol-4-yl)aniline
PubChem CID123699431
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-(1-butyltriazol-4-yl)aniline
SMILESCCCCn1cc(-c2cccc(N)c2)nn1
InChIInChI=1S/C12H16N4/c1-2-3-7-16-9-12(14-15-16)10-5-4-6-11(13)8-10/h4-6,8-9H,2-3,7,13H2,1H3
InChIKeyRHKUZNMRTJAQMV-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-butyltriazol-4-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

Related Compounds

1,5-Diphenyl-1H-1,2,3-triazole
CID 281048
3-methyl-2-(1H-1,2,3-triazol-5-yl)pyridine
CID 9877457
N-benzyl-3-(1H-1,2,3-triazol-5-yl)aniline
CID 9942963
3-(2H-1,2,3-triazol-4-yl)aniline
CID 9964175
4-methyl-2-(1H-1,2,3-triazol-5-yl)pyridine
CID 9964177
1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-benzyl-1H-pyrazol-4-amine
CID 206694
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
CID 16736644
4-[1-(4-iodophenyl)triazol-4-yl]-N,N-dimethylaniline
CID 16736645
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyltriazol-4-yl)aniline?
The IUPAC name of 3-(1-butyltriazol-4-yl)aniline (CID 123699431) is 3-(1-butyltriazol-4-yl)aniline.
What is the SMILES notation for 3-(1-butyltriazol-4-yl)aniline?
The canonical SMILES for 3-(1-butyltriazol-4-yl)aniline is CCCCn1cc(-c2cccc(N)c2)nn1.
What is the InChIKey of 3-(1-butyltriazol-4-yl)aniline?
The InChIKey is RHKUZNMRTJAQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-3-7-16-9-12(14-15-16)10-5-4-6-11(13)8-10/h4-6,8-9H,2-3,7,13H2,1H3.
What are the key properties of 3-(1-butyltriazol-4-yl)aniline?
3-(1-butyltriazol-4-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyltriazol-4-yl)aniline is sourced from PubChem (CID 123699431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).