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

C33H36ClN5O3S — CID 135661900

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

2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661900) has the molecular formula C33H36ClN5O3S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661900
• Molecular Formula: C33H36ClN5O3S
• Molecular Weight: 618.20 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C33H36ClN5O3S/c1-5-7-17-43-33-37-32-35-22(4)29(31(40)36-26-10-8-9-21(3)18-26)30(39(32)38-33)24-13-16-27(28(19-24)41-6-2)42-20-23-11-14-25(34)15-12-23/h8-16,18-19,30H,5-7,17,20H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: GWFSYGIKNCCQAF-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.20
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
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 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661900) is 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is GWFSYGIKNCCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3S/c1-5-7-17-43-33-37-32-35-22(4)29(31(40)36-26-10-8-9-21(3)18-26)30(39(32)38-33)24-13-16-27(28(19-24)41-6-2)42-20-23-11-14-25(34)15-12-23/h8-16,18-19,30H,5-7,17,20H2,1-4H3,(H,36,40)(H,35,37,38).

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

2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 618.20 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).