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

C30H31N5O2S — CID 135694752

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

2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694752) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694752
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H31N5O2S/c1-3-4-19-38-30-33-29-31-21(2)26(28(36)32-24-13-9-6-10-14-24)27(35(29)34-30)23-15-17-25(18-16-23)37-20-22-11-7-5-8-12-22/h5-18,27H,3-4,19-20H2,1-2H3,(H,32,36)(H,31,33,34)
• InChIKey: VSRVDNJDUHBVTB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694752) is 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.

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

The InChIKey is VSRVDNJDUHBVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-3-4-19-38-30-33-29-31-21(2)26(28(36)32-24-13-9-6-10-14-24)27(35(29)34-30)23-15-17-25(18-16-23)37-20-22-11-7-5-8-12-22/h5-18,27H,3-4,19-20H2,1-2H3,(H,32,36)(H,31,33,34).

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

2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).