4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C23H20N4O3S — CID 2043942

IUPAC4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-2-30-21-14-12-19(13-15-21)26-22(18-6-4-3-5-7-18)24-25-23(26)31-16-17-8-10-20(11-9-17)27(28)29/h3-15H,2,16H2,1H3
InChIKeyAYPCGMDNYPHKGH-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.53
Rot. Bonds8

About 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 2043942) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID2043942
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H20N4O3S/c1-2-30-21-14-12-19(13-15-21)26-22(18-6-4-3-5-7-18)24-25-23(26)31-16-17-8-10-20(11-9-17)27(28)29/h3-15H,2,16H2,1H3
InChIKeyAYPCGMDNYPHKGH-UHFFFAOYSA-N
XLogP5.53
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 2043942) is 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is AYPCGMDNYPHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-2-30-21-14-12-19(13-15-21)26-22(18-6-4-3-5-7-18)24-25-23(26)31-16-17-8-10-20(11-9-17)27(28)29/h3-15H,2,16H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 432.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).