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

C24H21N5O2S2 — CID 118541908

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

2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 118541908) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 118541908
• Molecular Formula: C24H21N5O2S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1ccccc1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)s1
• InChI: InChI=1S/C24H21N5O2S2/c1-15-8-11-21-25-17(12-22(30)28(21)13-15)14-32-24-27-26-23(20-10-9-16(2)33-20)29(24)18-6-4-5-7-19(18)31-3/h4-13H,14H2,1-3H3
• InChIKey: CGGCCFKUMXARIB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 118541908) is 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccccc1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)s1.

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

The InChIKey is CGGCCFKUMXARIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-15-8-11-21-25-17(12-22(30)28(21)13-15)14-32-24-27-26-23(20-10-9-16(2)33-20)29(24)18-6-4-5-7-19(18)31-3/h4-13H,14H2,1-3H3.

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

2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 475.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methoxyphenyl)-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118541908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).