3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole

C23H20N4O2 — CID 71763181

IUPAC3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H20N4O2/c1-3-22-24-25-23(26(22)20-10-7-11-21(16(20)2)27(28)29)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyNMHFNABMCDUOFJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.38
Rot. Bonds5

About 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole

3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 71763181) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID71763181
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C23H20N4O2/c1-3-22-24-25-23(26(22)20-10-7-11-21(16(20)2)27(28)29)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyNMHFNABMCDUOFJ-UHFFFAOYSA-N
XLogP5.38
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole (CID 71763181) is 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is NMHFNABMCDUOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-3-22-24-25-23(26(22)20-10-7-11-21(16(20)2)27(28)29)19-14-12-18(13-15-19)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole?
3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 384.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-methyl-3-nitrophenyl)-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 71763181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).