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

C16H16N4 — CID 178019277

IUPAC2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-n2cnc(-c3ccc(N)c(C)c3)n2)cc1
InChIInChI=1S/C16H16N4/c1-11-3-6-14(7-4-11)20-10-18-16(19-20)13-5-8-15(17)12(2)9-13/h3-10H,17H2,1-2H3
InChIKeyJTBKKIXRQIKHJI-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.13
Rot. Bonds2

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

2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 178019277) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
PubChem CID178019277
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-n2cnc(-c3ccc(N)c(C)c3)n2)cc1
InChIInChI=1S/C16H16N4/c1-11-3-6-14(7-4-11)20-10-18-16(19-20)13-5-8-15(17)12(2)9-13/h3-10H,17H2,1-2H3
InChIKeyJTBKKIXRQIKHJI-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.13
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-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
CID 155581622
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
2-methyl-4-(1,3,5-triazin-2-yl)aniline
CID 82468520
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
CID 67544353
4-[4-(4-amino-3-methylphenyl)phenyl]-2-methylaniline
CID 57313034
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90439633
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline (CID 178019277) is 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline is Cc1ccc(-n2cnc(-c3ccc(N)c(C)c3)n2)cc1.
What is the InChIKey of 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is JTBKKIXRQIKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-11-3-6-14(7-4-11)20-10-18-16(19-20)13-5-8-15(17)12(2)9-13/h3-10H,17H2,1-2H3.
What are the key properties of 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline?
2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 178019277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).