6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H22N5O5S+ — CID 136939968

About 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939968) has the molecular formula C25H22N5O5S+ and a molecular weight of 504.55 g/mol. Its IUPAC name is 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 136939968
• Molecular Formula: C25H22N5O5S+
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.13
• IUPAC Name: 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1
• InChI: InChI=1S/C25H21N5O5S/c1-4-21(31)28-18-8-6-5-7-17(18)22-23(32)26-25(36-3)27-29(22)24(28)20-12-11-19(35-20)16-10-9-15(30(33)34)13-14(16)2/h5-13,24H,4H2,1-3H3/p+1
• InChIKey: BNKGJXJRDQLQQB-UHFFFAOYSA-O
• XLogP: 4.23
• TPSA: 126.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939968) is 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

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

The canonical SMILES for 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2C1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1.

What is the InChIKey of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is BNKGJXJRDQLQQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N5O5S/c1-4-21(31)28-18-8-6-5-7-17(18)22-23(32)26-25(36-3)27-29(22)24(28)20-12-11-19(35-20)16-10-9-15(30(33)34)13-14(16)2/h5-13,24H,4H2,1-3H3/p+1.

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

6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 504.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).