2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C22H22ClN5O2S — CID 2401022

About 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 2401022) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 2401022
• Molecular Formula: C22H22ClN5O2S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.12
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: COCCCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5O2S/c1-15-8-9-19-24-16(12-20(29)28(19)13-15)14-31-22-26-25-21(27(22)10-5-11-30-2)17-6-3-4-7-18(17)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
• InChIKey: HWPAFGSREVBWNZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 2401022) is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COCCCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccccc1Cl.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is HWPAFGSREVBWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-15-8-9-19-24-16(12-20(29)28(19)13-15)14-31-22-26-25-21(27(22)10-5-11-30-2)17-6-3-4-7-18(17)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.

What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 455.97 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).