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

C32H33Br2N5O3S — CID 135661707

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

7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661707) has the molecular formula C32H33Br2N5O3S and a molecular weight of 727.52 g/mol. Its IUPAC name is 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661707
• Molecular Formula: C32H33Br2N5O3S
• Molecular Weight: 727.52 g/mol
• Exact Mass: 725.07
• IUPAC Name: 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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(c1cc(Br)c(OCc3cccc(Br)c3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C32H33Br2N5O3S/c1-5-13-43-32-37-31-35-20(4)27(30(40)36-24-12-7-9-19(3)14-24)28(39(31)38-32)22-16-25(34)29(26(17-22)41-6-2)42-18-21-10-8-11-23(33)15-21/h7-12,14-17,28H,5-6,13,18H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: REBPHKZXWFZWIJ-UHFFFAOYSA-N
• XLogP: 8.52
• 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	727.52
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661707) is 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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(c1cc(Br)c(OCc3cccc(Br)c3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is REBPHKZXWFZWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Br2N5O3S/c1-5-13-43-32-37-31-35-20(4)27(30(40)36-24-12-7-9-19(3)14-24)28(39(31)38-32)22-16-25(34)29(26(17-22)41-6-2)42-18-21-10-8-11-23(33)15-21/h7-12,14-17,28H,5-6,13,18H2,1-4H3,(H,36,40)(H,35,37,38).

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

7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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 727.52 g/mol, XLogP of 8.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-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 135661707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).