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

C34H29Cl2N5O2S — CID 135790656

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

7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790656) has the molecular formula C34H29Cl2N5O2S and a molecular weight of 642.61 g/mol. Its IUPAC name is 7-[3-[(2-chlorophenyl)methoxy]phenyl]-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-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790656
• Molecular Formula: C34H29Cl2N5O2S
• Molecular Weight: 642.61 g/mol
• Exact Mass: 641.14
• IUPAC Name: 7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2cccc(OCc3ccccc3Cl)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C34H29Cl2N5O2S/c1-21-9-7-13-26(17-21)38-32(42)30-22(2)37-33-39-34(44-20-25-11-4-6-16-29(25)36)40-41(33)31(30)23-12-8-14-27(18-23)43-19-24-10-3-5-15-28(24)35/h3-18,31H,19-20H2,1-2H3,(H,38,42)(H,37,39,40)
• InChIKey: BAYNQTAYPGEHSG-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-chlorophenyl)methoxy]phenyl]-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-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790656) is 7-[3-[(2-chlorophenyl)methoxy]phenyl]-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-[3-[(2-chlorophenyl)methoxy]phenyl]-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-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2cccc(OCc3ccccc3Cl)c2)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of 7-[3-[(2-chlorophenyl)methoxy]phenyl]-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 BAYNQTAYPGEHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N5O2S/c1-21-9-7-13-26(17-21)38-32(42)30-22(2)37-33-39-34(44-20-25-11-4-6-16-29(25)36)40-41(33)31(30)23-12-8-14-27(18-23)43-19-24-10-3-5-15-28(24)35/h3-18,31H,19-20H2,1-2H3,(H,38,42)(H,37,39,40).

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

7-[3-[(2-chlorophenyl)methoxy]phenyl]-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 642.61 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-chlorophenyl)methoxy]phenyl]-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 135790656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).