2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline

C16H16N4 — CID 66487188

IUPAC2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C16H16N4/c1-10-3-5-12(6-4-10)15-18-16(20-19-15)13-7-8-14(17)11(2)9-13/h3-9H,17H2,1-2H3,(H,18,19,20)
InChIKeyUSGSTZDFKZAABG-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.34
Rot. Bonds2

About 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline

2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 66487188) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID66487188
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C16H16N4/c1-10-3-5-12(6-4-10)15-18-16(20-19-15)13-7-8-14(17)11(2)9-13/h3-9H,17H2,1-2H3,(H,18,19,20)
InChIKeyUSGSTZDFKZAABG-UHFFFAOYSA-N
XLogP3.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487123
2-methyl-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487194
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 66487206
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569359
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
CID 67544353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 66487188) is 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline is Cc1ccc(-c2nc(-c3ccc(N)c(C)c3)n[nH]2)cc1.
What is the InChIKey of 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is USGSTZDFKZAABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-10-3-5-12(6-4-10)15-18-16(20-19-15)13-7-8-14(17)11(2)9-13/h3-9H,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline?
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 66487188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).