1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C30H24N4O2S — CID 2472287

About 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2472287) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• PubChem CID: 2472287
• Molecular Formula: C30H24N4O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
• SMILES: CC(C)c1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccnc1
• InChI: InChI=1S/C30H24N4O2S/c1-19(2)23-10-5-6-12-25(23)34-29(21-9-7-15-31-17-21)32-33-30(34)37-18-22-16-27(35)36-26-14-13-20-8-3-4-11-24(20)28(22)26/h3-17,19H,18H2,1-2H3
• InChIKey: XFQLHRHVJOGHKH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	7.00
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-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?

The IUPAC name of 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 2472287) is 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

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

The canonical SMILES for 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is CC(C)c1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1-c1cccnc1.

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

The InChIKey is XFQLHRHVJOGHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-19(2)23-10-5-6-12-25(23)34-29(21-9-7-15-31-17-21)32-33-30(34)37-18-22-16-27(35)36-26-14-13-20-8-3-4-11-24(20)28(22)26/h3-17,19H,18H2,1-2H3.

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

1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 504.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2472287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).