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

C29H25ClN4O2S — CID 135663170

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

2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135663170) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135663170
• Molecular Formula: C29H25ClN4O2S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1cccc(OCc3ccccc3)c1)n1nc(SCc3ccccc3Cl)nc1N2
• InChI: InChI=1S/C29H25ClN4O2S/c30-23-13-5-4-10-21(23)18-37-29-32-28-31-24-14-7-15-25(35)26(24)27(34(28)33-29)20-11-6-12-22(16-20)36-17-19-8-2-1-3-9-19/h1-6,8-13,16,27H,7,14-15,17-18H2,(H,31,32,33)
• InChIKey: AUTBYWZUHRUFNR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135663170) is 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(OCc3ccccc3)c1)n1nc(SCc3ccccc3Cl)nc1N2.

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

The InChIKey is AUTBYWZUHRUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c30-23-13-5-4-10-21(23)18-37-29-32-28-31-24-14-7-15-25(35)26(24)27(34(28)33-29)20-11-6-12-22(16-20)36-17-19-8-2-1-3-9-19/h1-6,8-13,16,27H,7,14-15,17-18H2,(H,31,32,33).

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

2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 529.07 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-9-(3-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135663170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).