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

C30H30ClN5O3S — CID 135663174

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

2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663174) has the molecular formula C30H30ClN5O3S and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(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]-N,7-bis(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663174
• Molecular Formula: C30H30ClN5O3S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(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)nn2C1c1ccccc1OCC
• InChI: InChI=1S/C30H30ClN5O3S/c1-4-38-24-16-10-7-13-21(24)27-26(28(37)33-23-15-9-11-17-25(23)39-5-2)19(3)32-29-34-30(35-36(27)29)40-18-20-12-6-8-14-22(20)31/h6-17,27H,4-5,18H2,1-3H3,(H,33,37)(H,32,34,35)
• InChIKey: DGLIHJDKDJHZIF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(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]-N,7-bis(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663174) is 2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(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]-N,7-bis(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]-N,7-bis(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)nn2C1c1ccccc1OCC.

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

The InChIKey is DGLIHJDKDJHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3S/c1-4-38-24-16-10-7-13-21(24)27-26(28(37)33-23-15-9-11-17-25(23)39-5-2)19(3)32-29-34-30(35-36(27)29)40-18-20-12-6-8-14-22(20)31/h6-17,27H,4-5,18H2,1-3H3,(H,33,37)(H,32,34,35).

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

2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 576.12 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-N,7-bis(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).