1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C22H14Cl2N4O2S — CID 3944868

About 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 3944868) has the molecular formula C22H14Cl2N4O2S and a molecular weight of 469.35 g/mol. Its IUPAC name is 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 3944868
• Molecular Formula: C22H14Cl2N4O2S
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.02
• IUPAC Name: 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: Nn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C22H14Cl2N4O2S/c23-14-6-7-17(24)16(10-14)21-26-27-22(28(21)25)31-11-13-9-19(29)30-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11,25H2
• InChIKey: QTDXMXHIBGKXPR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 86.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 3944868) is 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

What is the SMILES notation for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The canonical SMILES for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is Nn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cc(Cl)ccc1Cl.

What is the InChIKey of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The InChIKey is QTDXMXHIBGKXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O2S/c23-14-6-7-17(24)16(10-14)21-26-27-22(28(21)25)31-11-13-9-19(29)30-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11,25H2.

What are the key properties of 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 469.35 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 3944868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).