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

C36H33Cl2N5O3S — CID 135790616

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

7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790616) has the molecular formula C36H33Cl2N5O3S and a molecular weight of 686.67 g/mol. Its IUPAC name is 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790616
• Molecular Formula: C36H33Cl2N5O3S
• Molecular Weight: 686.67 g/mol
• Exact Mass: 685.17
• IUPAC Name: 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C36H33Cl2N5O3S/c1-4-45-31-19-24(16-17-30(31)46-20-25-11-5-7-14-28(25)37)33-32(34(44)40-27-13-9-10-22(2)18-27)23(3)39-35-41-36(42-43(33)35)47-21-26-12-6-8-15-29(26)38/h5-19,33H,4,20-21H2,1-3H3,(H,40,44)(H,39,41,42)
• InChIKey: NIMMPEPHYRNFNF-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790616) is 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccccc1Cl.

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

The InChIKey is NIMMPEPHYRNFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N5O3S/c1-4-45-31-19-24(16-17-30(31)46-20-25-11-5-7-14-28(25)37)33-32(34(44)40-27-13-9-10-22(2)18-27)23(3)39-35-41-36(42-43(33)35)47-21-26-12-6-8-15-29(26)38/h5-19,33H,4,20-21H2,1-3H3,(H,40,44)(H,39,41,42).

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

7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 686.67 g/mol, XLogP of 9.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).