3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole

C15H12N4O2 — CID 135461909

IUPAC3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C15H12N4O2/c1-10-2-4-11(5-3-10)14-16-15(18-17-14)12-6-8-13(9-7-12)19(20)21/h2-9H,1H3,(H,16,17,18)
InChIKeyMXPMXEAXBUBXPB-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.36
Rot. Bonds3

About 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole

3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 135461909) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
PubChem CID135461909
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C15H12N4O2/c1-10-2-4-11(5-3-10)14-16-15(18-17-14)12-6-8-13(9-7-12)19(20)21/h2-9H,1H3,(H,16,17,18)
InChIKeyMXPMXEAXBUBXPB-UHFFFAOYSA-N
XLogP3.36
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole (CID 135461909) is 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole is Cc1ccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is MXPMXEAXBUBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-10-2-4-11(5-3-10)14-16-15(18-17-14)12-6-8-13(9-7-12)19(20)21/h2-9H,1H3,(H,16,17,18).
What are the key properties of 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole?
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 280.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 135461909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).