4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H25N5O2S — CID 16516932

About 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16516932) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 16516932
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3c[nH]c4c(CC)cccc34)nnc12
• InChI: InChI=1S/C25H25N5O2S/c1-3-5-13-29-23(32)18-10-6-7-12-20(18)30-24(29)27-28-25(30)33-15-21(31)19-14-26-22-16(4-2)9-8-11-17(19)22/h6-12,14,26H,3-5,13,15H2,1-2H3
• InChIKey: VENIUOGMSQOJRW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16516932) is 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3c[nH]c4c(CC)cccc34)nnc12.

What is the InChIKey of 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is VENIUOGMSQOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-3-5-13-29-23(32)18-10-6-7-12-20(18)30-24(29)27-28-25(30)33-15-21(31)19-14-26-22-16(4-2)9-8-11-17(19)22/h6-12,14,26H,3-5,13,15H2,1-2H3.

What are the key properties of 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 459.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16516932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).