2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C36H34ClN5O4S — CID 135663543

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663543) has the molecular formula C36H34ClN5O4S and a molecular weight of 668.22 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663543
• Molecular Formula: C36H34ClN5O4S
• Molecular Weight: 668.22 g/mol
• Exact Mass: 667.20
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C36H34ClN5O4S/c1-23-32(34(43)39-28-15-9-10-16-29(28)44-2)33(42-35(38-23)40-36(41-42)47-22-26-13-7-8-14-27(26)37)25-17-18-30(31(21-25)45-3)46-20-19-24-11-5-4-6-12-24/h4-18,21,33H,19-20,22H2,1-3H3,(H,39,43)(H,38,40,41)
• InChIKey: NZGWCVDRKAHTNC-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.22
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663543) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-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-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCCc2ccccc2)c(OC)c1.

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

The InChIKey is NZGWCVDRKAHTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O4S/c1-23-32(34(43)39-28-15-9-10-16-29(28)44-2)33(42-35(38-23)40-36(41-42)47-22-26-13-7-8-14-27(26)37)25-17-18-30(31(21-25)45-3)46-20-19-24-11-5-4-6-12-24/h4-18,21,33H,19-20,22H2,1-3H3,(H,39,43)(H,38,40,41).

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 668.22 g/mol, XLogP of 7.79, 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]-N-(2-methoxyphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).