1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C27H25N3O2S2 — CID 16541662

About 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 16541662) has the molecular formula C27H25N3O2S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 16541662
• Molecular Formula: C27H25N3O2S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.14
• IUPAC Name: 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: O=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c2c(ccc3ccccc32)o1
• InChI: InChI=1S/C27H25N3O2S2/c31-25-15-19(26-22-11-5-4-7-18(22)12-13-23(26)32-25)17-34-27-29-28-24(16-21-10-6-14-33-21)30(27)20-8-2-1-3-9-20/h4-7,10-15,20H,1-3,8-9,16-17H2
• InChIKey: QCJWOJGEYMYHBR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 60.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
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-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 16541662) is 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

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

The canonical SMILES for 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is O=c1cc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)c2c(ccc3ccccc32)o1.

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

The InChIKey is QCJWOJGEYMYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S2/c31-25-15-19(26-22-11-5-4-7-18(22)12-13-23(26)32-25)17-34-27-29-28-24(16-21-10-6-14-33-21)30(27)20-8-2-1-3-9-20/h4-7,10-15,20H,1-3,8-9,16-17H2.

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

1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 487.65 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 16541662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).