3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole

C19H20N4O4S — CID 60529493

IUPAC3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-22-18(14-4-8-16(26-2)9-5-14)20-21-19(22)28-13-3-12-27-17-10-6-15(7-11-17)23(24)25/h4-11H,3,12-13H2,1-2H3
InChIKeyIEBCJKTYMCBQRL-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.96
Rot. Bonds9

About 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole

3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole (PubChem CID 60529493) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
PubChem CID60529493
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-22-18(14-4-8-16(26-2)9-5-14)20-21-19(22)28-13-3-12-27-17-10-6-15(7-11-17)23(24)25/h4-11H,3,12-13H2,1-2H3
InChIKeyIEBCJKTYMCBQRL-UHFFFAOYSA-N
XLogP3.96
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 46429076
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 39064677
3-methoxy-4-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010111
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole (CID 60529493) is 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole is COc1ccc(-c2nnc(SCCCOc3ccc([N+](=O)[O-])cc3)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole?
The InChIKey is IEBCJKTYMCBQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-22-18(14-4-8-16(26-2)9-5-14)20-21-19(22)28-13-3-12-27-17-10-6-15(7-11-17)23(24)25/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole?
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole has a molecular weight of 400.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 60529493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).