7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H22ClN4O3S+ — CID 136939436

About 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939436) has the molecular formula C25H22ClN4O3S+ and a molecular weight of 494.00 g/mol. Its IUPAC name is 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136939436
• Molecular Formula: C25H22ClN4O3S+
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.11
• IUPAC Name: 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H21ClN4O3S/c1-3-14-34-25-27-23(32)22-18-6-4-5-7-19(18)29(15(2)31)24(30(22)28-25)21-13-12-20(33-21)16-8-10-17(26)11-9-16/h4-13,24H,3,14H2,1-2H3/p+1
• InChIKey: ABCCXFIKMSTBIZ-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939436) is 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is ABCCXFIKMSTBIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClN4O3S/c1-3-14-34-25-27-23(32)22-18-6-4-5-7-19(18)29(15(2)31)24(30(22)28-25)21-13-12-20(33-21)16-8-10-17(26)11-9-16/h4-13,24H,3,14H2,1-2H3/p+1.

What are the key properties of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 494.00 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).