2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H22N4O2S — CID 3634026

About 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3634026) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 3634026
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1
• InChI: InChI=1S/C23H22N4O2S/c1-29-17-10-5-9-16(13-17)21-20-18(11-6-12-19(20)28)24-22-25-23(26-27(21)22)30-14-15-7-3-2-4-8-15/h2-5,7-10,13,21H,6,11-12,14H2,1H3,(H,24,25,26)
• InChIKey: VJNJIAMGYAEXPO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3634026) is 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1.

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

The InChIKey is VJNJIAMGYAEXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-29-17-10-5-9-16(13-17)21-20-18(11-6-12-19(20)28)24-22-25-23(26-27(21)22)30-14-15-7-3-2-4-8-15/h2-5,7-10,13,21H,6,11-12,14H2,1H3,(H,24,25,26).

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

2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3634026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).