(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H25ClN4O2S — CID 137235667

About (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235667) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137235667
• Molecular Formula: C26H25ClN4O2S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.14
• IUPAC Name: (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1
• InChI: InChI=1S/C26H25ClN4O2S/c1-2-3-4-7-16-34-26-29-25(32)23-19-8-5-6-9-20(19)28-24(31(23)30-26)22-15-14-21(33-22)17-10-12-18(27)13-11-17/h5-6,8-15,24H,2-4,7,16H2,1H3,(H,29,30,32)/t24-/m0/s1
• InChIKey: LHCJCECIDJKLJW-DEOSSOPVSA-N
• XLogP: 5.06
• TPSA: 70.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235667) is (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1.

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

The InChIKey is LHCJCECIDJKLJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-2-3-4-7-16-34-26-29-25(32)23-19-8-5-6-9-20(19)28-24(31(23)30-26)22-15-14-21(33-22)17-10-12-18(27)13-11-17/h5-6,8-15,24H,2-4,7,16H2,1H3,(H,29,30,32)/t24-/m0/s1.

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

(6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 493.03 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[5-(4-chlorophenyl)furan-2-yl]-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).