8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C35H27ClN8O2S — CID 167977084

About 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 167977084) has the molecular formula C35H27ClN8O2S and a molecular weight of 659.18 g/mol. Its IUPAC name is 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 167977084
• Molecular Formula: C35H27ClN8O2S
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.17
• IUPAC Name: 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CSc4nnc(-c5c[nH]c6ccccc56)n4-c4cccc(C)c4)nnc23)cc1
• InChI: InChI=1S/C35H27ClN8O2S/c1-3-46-25-14-12-23(13-15-25)43-33(45)27-16-11-22(36)18-30(27)44-31(38-40-34(43)44)20-47-35-41-39-32(42(35)24-8-6-7-21(2)17-24)28-19-37-29-10-5-4-9-26(28)29/h4-19,37H,3,20H2,1-2H3
• InChIKey: TVNMUSSFSMRFMZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 167977084) is 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CSc4nnc(-c5c[nH]c6ccccc56)n4-c4cccc(C)c4)nnc23)cc1.

What is the InChIKey of 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is TVNMUSSFSMRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN8O2S/c1-3-46-25-14-12-23(13-15-25)43-33(45)27-16-11-22(36)18-30(27)44-31(38-40-34(43)44)20-47-35-41-39-32(42(35)24-8-6-7-21(2)17-24)28-19-37-29-10-5-4-9-26(28)29/h4-19,37H,3,20H2,1-2H3.

What are the key properties of 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 659.18 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(4-ethoxyphenyl)-1-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 167977084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).