5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline

C15H13ClN4 — CID 66487206

IUPAC5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1N
InChIInChI=1S/C15H13ClN4/c1-9-5-6-11(8-13(9)17)15-18-14(19-20-15)10-3-2-4-12(16)7-10/h2-8H,17H2,1H3,(H,18,19,20)
InChIKeySEBXGTNRLSWPQF-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.68
Rot. Bonds2

About 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline

5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline (PubChem CID 66487206) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
PubChem CID66487206
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
SMILESCc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1N
InChIInChI=1S/C15H13ClN4/c1-9-5-6-11(8-13(9)17)15-18-14(19-20-15)10-3-2-4-12(16)7-10/h2-8H,17H2,1H3,(H,18,19,20)
InChIKeySEBXGTNRLSWPQF-UHFFFAOYSA-N
XLogP3.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.68
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-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487194
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569359
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
4-(3-chlorophenyl)-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-amine
CID 63210614
2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487123
2-chloro-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 82569473
2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569500
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The IUPAC name of 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline (CID 66487206) is 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline is Cc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1N.
What is the InChIKey of 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
The InChIKey is SEBXGTNRLSWPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c1-9-5-6-11(8-13(9)17)15-18-14(19-20-15)10-3-2-4-12(16)7-10/h2-8H,17H2,1H3,(H,18,19,20).
What are the key properties of 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline?
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline has a molecular weight of 284.75 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline is sourced from PubChem (CID 66487206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).