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

C31H31ClN4O3S — CID 135663167

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

butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663167) has the molecular formula C31H31ClN4O3S and a molecular weight of 575.13 g/mol. Its IUPAC name is butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663167
• Molecular Formula: C31H31ClN4O3S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.18
• IUPAC Name: butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C31H31ClN4O3S/c1-3-4-17-38-29(37)27-21(2)33-30-34-31(40-20-24-13-8-9-16-26(24)32)35-36(30)28(27)23-14-10-15-25(18-23)39-19-22-11-6-5-7-12-22/h5-16,18,28H,3-4,17,19-20H2,1-2H3,(H,33,34,35)
• InChIKey: QSKJUWNPGKZCSZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663167) is butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is QSKJUWNPGKZCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3S/c1-3-4-17-38-29(37)27-21(2)33-30-34-31(40-20-24-13-8-9-16-26(24)32)35-36(30)28(27)23-14-10-15-25(18-23)39-19-22-11-6-5-7-12-22/h5-16,18,28H,3-4,17,19-20H2,1-2H3,(H,33,34,35).

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

butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 575.13 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).