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

C32H35N5O3S — CID 135695002

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

2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135695002) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135695002
• Molecular Formula: C32H35N5O3S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(C)c3)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C32H35N5O3S/c1-5-6-17-41-32-35-31-33-22(3)28(30(38)34-25-13-8-7-9-14-25)29(37(31)36-32)24-15-16-26(27(19-24)39-4)40-20-23-12-10-11-21(2)18-23/h7-16,18-19,29H,5-6,17,20H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: BIIMARXVLKQCDM-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.99
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-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135695002) is 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(C)c3)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N2.

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

The InChIKey is BIIMARXVLKQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-5-6-17-41-32-35-31-33-22(3)28(30(38)34-25-13-8-7-9-14-25)29(37(31)36-32)24-15-16-26(27(19-24)39-4)40-20-23-12-10-11-21(2)18-23/h7-16,18-19,29H,5-6,17,20H2,1-4H3,(H,34,38)(H,33,35,36).

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

2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135695002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).