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

C32H33Cl2N5O3S — CID 135661916

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661916) has the molecular formula C32H33Cl2N5O3S and a molecular weight of 638.62 g/mol. Its IUPAC name is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661916
• Molecular Formula: C32H33Cl2N5O3S
• Molecular Weight: 638.62 g/mol
• Exact Mass: 637.17
• IUPAC Name: 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C32H33Cl2N5O3S/c1-5-15-43-32-37-31-35-20(4)28(30(40)36-22-10-7-9-19(3)16-22)29(39(31)38-32)21-13-14-26(27(17-21)41-6-2)42-18-23-24(33)11-8-12-25(23)34/h7-14,16-17,29H,5-6,15,18H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: IDZMGFQRFXSZHH-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661916) is 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is IDZMGFQRFXSZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O3S/c1-5-15-43-32-37-31-35-20(4)28(30(40)36-22-10-7-9-19(3)16-22)29(39(31)38-32)21-13-14-26(27(17-21)41-6-2)42-18-23-24(33)11-8-12-25(23)34/h7-14,16-17,29H,5-6,15,18H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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 638.62 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-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 135661916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).