(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H24ClN6O2S+ — CID 137189027

About (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189027) has the molecular formula C25H24ClN6O2S+ and a molecular weight of 508.03 g/mol. Its IUPAC name is (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137189027
• Molecular Formula: C25H24ClN6O2S+
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.14
• IUPAC Name: (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl
• InChI: InChI=1S/C25H23ClN6O2S/c1-4-10-19(33)30-18-14-9-8-13-17(18)21-23(34)27-25(35-3)29-32(21)24(30)20-15(2)28-31(22(20)26)16-11-6-5-7-12-16/h5-9,11-14,24H,4,10H2,1-3H3/p+1/t24-/m1/s1
• InChIKey: OMKPQVFUNFYFTR-XMMPIXPASA-O
• XLogP: 4.29
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189027) is (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

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

The canonical SMILES for (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl.

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

The InChIKey is OMKPQVFUNFYFTR-XMMPIXPASA-O. The full InChI is InChI=1S/C25H23ClN6O2S/c1-4-10-19(33)30-18-14-9-8-13-17(18)21-23(34)27-25(35-3)29-32(21)24(30)20-15(2)28-31(22(20)26)16-11-6-5-7-12-16/h5-9,11-14,24H,4,10H2,1-3H3/p+1/t24-/m1/s1.

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

(6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 508.03 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-butanoyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).