(4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C20H21ClN6O3S2 — CID 162353811

About (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 162353811) has the molecular formula C20H21ClN6O3S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• PubChem CID: 162353811
• Molecular Formula: C20H21ClN6O3S2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.08
• IUPAC Name: (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
• SMILES: CS(=O)(=O)CCC1c2nnc(-c3nc(C4CC4)ns3)n2CCN1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H21ClN6O3S2/c1-32(29,30)11-8-15-17-23-24-18(19-22-16(25-31-19)12-2-3-12)27(17)10-9-26(15)20(28)13-4-6-14(21)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3
• InChIKey: VPQMUBLOVALUEH-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 110.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 162353811) is (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CS(=O)(=O)CCC1c2nnc(-c3nc(C4CC4)ns3)n2CCN1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

The InChIKey is VPQMUBLOVALUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S2/c1-32(29,30)11-8-15-17-23-24-18(19-22-16(25-31-19)12-2-3-12)27(17)10-9-26(15)20(28)13-4-6-14(21)7-5-13/h4-7,12,15H,2-3,8-11H2,1H3.

What are the key properties of (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?

(4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 493.01 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-8-(2-methylsulfonylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 162353811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).