butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C32H31Br2ClN4O4S — CID 135664336

About butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664336) has the molecular formula C32H31Br2ClN4O4S and a molecular weight of 762.95 g/mol. Its IUPAC name is butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664336
• Molecular Formula: C32H31Br2ClN4O4S
• Molecular Weight: 762.95 g/mol
• Exact Mass: 760.01
• IUPAC Name: butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1
• InChI: InChI=1S/C32H31Br2ClN4O4S/c1-4-5-13-42-30(40)27-19(2)36-31-37-32(44-18-21-10-6-7-12-25(21)35)38-39(31)28(27)22-15-24(34)29(26(16-22)41-3)43-17-20-9-8-11-23(33)14-20/h6-12,14-16,28H,4-5,13,17-18H2,1-3H3,(H,36,37,38)
• InChIKey: TVAILIIGVXRLAZ-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664336) is butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1.

What is the InChIKey of butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is TVAILIIGVXRLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Br2ClN4O4S/c1-4-5-13-42-30(40)27-19(2)36-31-37-32(44-18-21-10-6-7-12-25(21)35)38-39(31)28(27)22-15-24(34)29(26(16-22)41-3)43-17-20-9-8-11-23(33)14-20/h6-12,14-16,28H,4-5,13,17-18H2,1-3H3,(H,36,37,38).

What are the key properties of butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 762.95 g/mol, XLogP of 8.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).