1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H21ClN4O2S — CID 3719769

IUPAC1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O2S/c1-31-21-13-11-19(12-14-21)26-15-23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)17-7-9-18(25)10-8-17/h2-14,26H,15-16H2,1H3
InChIKeyRGLUVZZRJHMXIF-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.52
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3719769) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3719769
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H21ClN4O2S/c1-31-21-13-11-19(12-14-21)26-15-23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)17-7-9-18(25)10-8-17/h2-14,26H,15-16H2,1H3
InChIKeyRGLUVZZRJHMXIF-UHFFFAOYSA-N
XLogP5.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3719769) is 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RGLUVZZRJHMXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-31-21-13-11-19(12-14-21)26-15-23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)17-7-9-18(25)10-8-17/h2-14,26H,15-16H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 464.98 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3719769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).