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

C34H37Cl2N5O4S — CID 135661921

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

2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661921) has the molecular formula C34H37Cl2N5O4S and a molecular weight of 682.67 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661921
• Molecular Formula: C34H37Cl2N5O4S
• Molecular Weight: 682.67 g/mol
• Exact Mass: 681.19
• IUPAC Name: 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C34H37Cl2N5O4S/c1-5-8-18-46-34-39-33-37-21(4)30(32(42)38-26-14-9-10-15-27(26)43-6-2)31(41(33)40-34)22-16-17-28(29(19-22)44-7-3)45-20-23-24(35)12-11-13-25(23)36/h9-17,19,31H,5-8,18,20H2,1-4H3,(H,38,42)(H,37,39,40)
• InChIKey: VPJLOWQHWKFHHE-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.67
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
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 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661921) is 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is VPJLOWQHWKFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N5O4S/c1-5-8-18-46-34-39-33-37-21(4)30(32(42)38-26-14-9-10-15-27(26)43-6-2)31(41(33)40-34)22-16-17-28(29(19-22)44-7-3)45-20-23-24(35)12-11-13-25(23)36/h9-17,19,31H,5-8,18,20H2,1-4H3,(H,38,42)(H,37,39,40).

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

2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 682.67 g/mol, XLogP of 8.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).