4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C27H27N5O2S — CID 16512878

About 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16512878) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 16512878
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCn1c(C)cc(C(=O)CSc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)c1C
• InChI: InChI=1S/C27H27N5O2S/c1-6-30-18(4)14-21(19(30)5)24(33)15-35-27-29-28-26-31(23-13-16(2)11-12-17(23)3)25(34)20-9-7-8-10-22(20)32(26)27/h7-14H,6,15H2,1-5H3
• InChIKey: GPDYHNXXNYBJSC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16512878) is 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(C)cc(C(=O)CSc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)c1C.

What is the InChIKey of 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is GPDYHNXXNYBJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-6-30-18(4)14-21(19(30)5)24(33)15-35-27-29-28-26-31(23-13-16(2)11-12-17(23)3)25(34)20-9-7-8-10-22(20)32(26)27/h7-14H,6,15H2,1-5H3.

What are the key properties of 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 485.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylphenyl)-1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16512878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).