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

C31H32ClN5O3S — CID 135660570

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

7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660570) has the molecular formula C31H32ClN5O3S and a molecular weight of 590.15 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660570
• Molecular Formula: C31H32ClN5O3S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.19
• IUPAC Name: 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C31H32ClN5O3S/c1-5-15-41-31-35-30-33-20(3)27(29(38)34-24-8-6-7-19(2)16-24)28(37(30)36-31)22-11-14-25(26(17-22)39-4)40-18-21-9-12-23(32)13-10-21/h6-14,16-17,28H,5,15,18H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: UGRKNIOKWDHIQH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660570) is 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is UGRKNIOKWDHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3S/c1-5-15-41-31-35-30-33-20(3)27(29(38)34-24-8-6-7-19(2)16-24)28(37(30)36-31)22-11-14-25(26(17-22)39-4)40-18-21-9-12-23(32)13-10-21/h6-14,16-17,28H,5,15,18H2,1-4H3,(H,34,38)(H,33,35,36).

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

7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 590.15 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).