N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline

C13H18N4 — CID 43691963

IUPACN-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(C)CCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-11(2)6-7-14-12-4-3-5-13(8-12)17-9-15-16-10-17/h3-5,8-11,14H,6-7H2,1-2H3
InChIKeyQQJGUNNLGKCJHY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.73
Rot. Bonds5

About N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline

N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691963) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691963
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(C)CCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-11(2)6-7-14-12-4-3-5-13(8-12)17-9-15-16-10-17/h3-5,8-11,14H,6-7H2,1-2H3
InChIKeyQQJGUNNLGKCJHY-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methylbutyl)-3-(1,2,4-triazol-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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline (CID 43691963) is N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline is CC(C)CCNc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is QQJGUNNLGKCJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11(2)6-7-14-12-4-3-5-13(8-12)17-9-15-16-10-17/h3-5,8-11,14H,6-7H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).