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

C35H31Cl2N5O4S — CID 135663475

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

7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663475) has the molecular formula C35H31Cl2N5O4S and a molecular weight of 688.64 g/mol. Its IUPAC name is 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663475
• Molecular Formula: C35H31Cl2N5O4S
• Molecular Weight: 688.64 g/mol
• Exact Mass: 687.15
• IUPAC Name: 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C35H31Cl2N5O4S/c1-21-31(33(43)39-27-14-8-9-15-28(27)44-2)32(42-34(38-21)40-35(41-42)47-20-24-11-5-7-13-26(24)37)22-16-17-29(30(18-22)45-3)46-19-23-10-4-6-12-25(23)36/h4-18,32H,19-20H2,1-3H3,(H,39,43)(H,38,40,41)
• InChIKey: NFOJLHVUBFPZEU-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.64
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663475) is 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-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-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1.

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

The InChIKey is NFOJLHVUBFPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O4S/c1-21-31(33(43)39-27-14-8-9-15-28(27)44-2)32(42-34(38-21)40-35(41-42)47-20-24-11-5-7-13-26(24)37)22-16-17-29(30(18-22)45-3)46-19-23-10-4-6-12-25(23)36/h4-18,32H,19-20H2,1-3H3,(H,39,43)(H,38,40,41).

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

7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 688.64 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).