butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H37N5O4S — CID 135793066

About butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793066) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793066
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCC(=O)N(CC)CC)cc1
• InChI: InChI=1S/C30H37N5O4S/c1-5-8-18-38-28(37)26-21(4)31-29-32-30(40-20-22-12-10-9-11-13-22)33-35(29)27(26)23-14-16-24(17-15-23)39-19-25(36)34(6-2)7-3/h9-17,27H,5-8,18-20H2,1-4H3,(H,31,32,33)
• InChIKey: UAPQAHDQXNRFSV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.45
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 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793066) is butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCC(=O)N(CC)CC)cc1.

What is the InChIKey of butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is UAPQAHDQXNRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-5-8-18-38-28(37)26-21(4)31-29-32-30(40-20-22-12-10-9-11-13-22)33-35(29)27(26)23-14-16-24(17-15-23)39-19-25(36)34(6-2)7-3/h9-17,27H,5-8,18-20H2,1-4H3,(H,31,32,33).

What are the key properties of butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-benzylsulfanyl-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).