1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

C19H16ClN5OS — CID 23912621

About 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one

1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (PubChem CID 23912621) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
• PubChem CID: 23912621
• Molecular Formula: C19H16ClN5OS
• Molecular Weight: 397.89 g/mol
• Exact Mass: 397.08
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
• SMILES: CCc1n[nH]c(=S)n1N=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
• InChI: InChI=1S/C19H16ClN5OS/c1-2-16-21-22-19(27)25(16)23-17-14-5-3-4-6-15(14)24(18(17)26)11-12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,27)
• InChIKey: VCEHVCXMGVZUNX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 66.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.89
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one (CID 23912621) is 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is CCc1n[nH]c(=S)n1N=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?

The InChIKey is VCEHVCXMGVZUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-16-21-22-19(27)25(16)23-17-14-5-3-4-6-15(14)24(18(17)26)11-12-7-9-13(20)10-8-12/h3-10H,2,11H2,1H3,(H,22,27).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one?

1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one has a molecular weight of 397.89 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one is sourced from PubChem (CID 23912621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).