2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H23N5OS — CID 4887229

About 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4887229) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 4887229
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1cccnc1)n1nc(SC(c3ccccc3)c3ccccc3)nc1N2
• InChI: InChI=1S/C27H23N5OS/c33-22-15-7-14-21-23(22)24(20-13-8-16-28-17-20)32-26(29-21)30-27(31-32)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,8-13,16-17,24-25H,7,14-15H2,(H,29,30,31)
• InChIKey: MCAWIUAIFCHYIO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4887229) is 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccnc1)n1nc(SC(c3ccccc3)c3ccccc3)nc1N2.

What is the InChIKey of 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is MCAWIUAIFCHYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c33-22-15-7-14-21-23(22)24(20-13-8-16-28-17-20)32-26(29-21)30-27(31-32)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,8-13,16-17,24-25H,7,14-15H2,(H,29,30,31).

What are the key properties of 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 465.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzhydrylsulfanyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4887229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).