(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H21ClN4OS — CID 136793332

About (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136793332) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136793332
• Molecular Formula: C23H21ClN4OS
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.11
• IUPAC Name: (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3cccc(Cl)c3)nn21
• InChI: InChI=1S/C23H21ClN4OS/c1-14-6-2-3-9-17(14)21-20-18(10-5-11-19(20)29)25-22-26-23(27-28(21)22)30-13-15-7-4-8-16(24)12-15/h2-4,6-9,12,21H,5,10-11,13H2,1H3,(H,25,26,27)/t21-/m0/s1
• InChIKey: YDQRHFWLDWPXQK-NRFANRHFSA-N
• XLogP: 5.55
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136793332) is (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3cccc(Cl)c3)nn21.

What is the InChIKey of (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is YDQRHFWLDWPXQK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-14-6-2-3-9-17(14)21-20-18(10-5-11-19(20)29)25-22-26-23(27-28(21)22)30-13-15-7-4-8-16(24)12-15/h2-4,6-9,12,21H,5,10-11,13H2,1H3,(H,25,26,27)/t21-/m0/s1.

What are the key properties of (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.97 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-2-[(3-chlorophenyl)methylsulfanyl]-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136793332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).