2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H27N5O2S — CID 17474756

About 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17474756) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 17474756
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCN(CC1CC1)Cn1nc2n(-c3cccc(OC)c3)c(=O)c3ccccc3n2c1=S
• InChI: InChI=1S/C24H27N5O2S/c1-3-13-26(15-17-11-12-17)16-27-24(32)29-21-10-5-4-9-20(21)22(30)28(23(29)25-27)18-7-6-8-19(14-18)31-2/h4-10,14,17H,3,11-13,15-16H2,1-2H3
• InChIKey: IUBZVZAQCZPMNL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 56.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17474756) is 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCN(CC1CC1)Cn1nc2n(-c3cccc(OC)c3)c(=O)c3ccccc3n2c1=S.

What is the InChIKey of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is IUBZVZAQCZPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-3-13-26(15-17-11-12-17)16-27-24(32)29-21-10-5-4-9-20(21)22(30)28(23(29)25-27)18-7-6-8-19(14-18)31-2/h4-10,14,17H,3,11-13,15-16H2,1-2H3.

What are the key properties of 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 449.58 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclopropylmethyl(propyl)amino]methyl]-4-(3-methoxyphenyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17474756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).