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

C13H18N4 — CID 63653874

IUPAC4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(N)ccc2C)n(C)n1
InChIInChI=1S/C13H18N4/c1-4-5-12-15-13(17(3)16-12)11-8-10(14)7-6-9(11)2/h6-8H,4-5,14H2,1-3H3
InChIKeyZUIWTLOVHWWTAN-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.33
Rot. Bonds3

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

4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline (PubChem CID 63653874) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline
PubChem CID63653874
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(N)ccc2C)n(C)n1
InChIInChI=1S/C13H18N4/c1-4-5-12-15-13(17(3)16-12)11-8-10(14)7-6-9(11)2/h6-8H,4-5,14H2,1-3H3
InChIKeyZUIWTLOVHWWTAN-UHFFFAOYSA-N
XLogP2.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
CID 63654749
1-methyl-5-phenyl-3-propyl-1,2,4-triazole;ruthenium(3+)
CID 160958444
4-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-amine
CID 62786742
3-(3-ethoxybut-3-enyl)-1-methyl-5-(2-methylphenyl)-1,2,4-triazole
CID 170091543
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 55111470
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
3-methyl-4-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1,2-thiazol-5-amine
CID 115278313
5-(3-bromophenyl)-1-methyl-3-propyl-1,2,4-triazole
CID 102042995
2-[1-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82478690
4-bromo-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62722487
2-[5-(4-fluoro-3-methylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475862
3-(2-ethyl-1,2,4-triazol-3-yl)-4-methylaniline
CID 63653002

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline (CID 63653874) is 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2cc(N)ccc2C)n(C)n1.
What is the InChIKey of 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is ZUIWTLOVHWWTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-4-5-12-15-13(17(3)16-12)11-8-10(14)7-6-9(11)2/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline?
4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).