4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C23H20N4O3S — CID 1424303

IUPAC4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-16-3-7-18(8-4-16)22-24-25-23(26(22)19-11-13-21(30-2)14-12-19)31-15-17-5-9-20(10-6-17)27(28)29/h3-14H,15H2,1-2H3
InChIKeyJELUGDKNMWECQI-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.45
Rot. Bonds7

About 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1424303) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1424303
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-16-3-7-18(8-4-16)22-24-25-23(26(22)19-11-13-21(30-2)14-12-19)31-15-17-5-9-20(10-6-17)27(28)29/h3-14H,15H2,1-2H3
InChIKeyJELUGDKNMWECQI-UHFFFAOYSA-N
XLogP5.45
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1424303) is 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is JELUGDKNMWECQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-16-3-7-18(8-4-16)22-24-25-23(26(22)19-11-13-21(30-2)14-12-19)31-15-17-5-9-20(10-6-17)27(28)29/h3-14H,15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 432.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1424303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).