2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H34ClN5O4S — CID 135663569

About 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663569) has the molecular formula C32H34ClN5O4S and a molecular weight of 620.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663569
• Molecular Formula: C32H34ClN5O4S
• Molecular Weight: 620.18 g/mol
• Exact Mass: 619.20
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C32H34ClN5O4S/c1-5-40-25-15-11-10-14-24(25)35-30(39)28-20(4)34-31-36-32(43-19-22-12-8-9-13-23(22)33)37-38(31)29(28)21-16-17-26(41-6-2)27(18-21)42-7-3/h8-18,29H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: SCENXYSXYOPOKM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.18
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663569) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCC)c(OCC)c1.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SCENXYSXYOPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O4S/c1-5-40-25-15-11-10-14-24(25)35-30(39)28-20(4)34-31-36-32(43-19-22-12-8-9-13-23(22)33)37-38(31)29(28)21-16-17-26(41-6-2)27(18-21)42-7-3/h8-18,29H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 620.18 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).