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

C30H29Cl2N5O2S — CID 135807758

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

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807758) has the molecular formula C30H29Cl2N5O2S and a molecular weight of 594.57 g/mol. Its IUPAC name is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807758
• Molecular Formula: C30H29Cl2N5O2S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 593.14
• IUPAC Name: 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C30H29Cl2N5O2S/c1-4-14-40-30-35-29-33-19(3)26(28(38)34-23-12-8-18(2)9-13-23)27(37(29)36-30)20-6-5-7-24(15-20)39-17-21-10-11-22(31)16-25(21)32/h5-13,15-16,27H,4,14,17H2,1-3H3,(H,34,38)(H,33,35,36)
• InChIKey: MDBNVJHOHBTZKC-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807758) is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is MDBNVJHOHBTZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2S/c1-4-14-40-30-35-29-33-19(3)26(28(38)34-23-12-8-18(2)9-13-23)27(37(29)36-30)20-6-5-7-24(15-20)39-17-21-10-11-22(31)16-25(21)32/h5-13,15-16,27H,4,14,17H2,1-3H3,(H,34,38)(H,33,35,36).

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

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).