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

C34H38ClN5O4S — CID 135661906

About 2-butylsulfanyl-7-[4-[(4-chlorophenyl)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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661906) has the molecular formula C34H38ClN5O4S and a molecular weight of 648.23 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[4-[(4-chlorophenyl)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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661906
• Molecular Formula: C34H38ClN5O4S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-butylsulfanyl-7-[4-[(4-chlorophenyl)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(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C34H38ClN5O4S/c1-5-8-19-45-34-38-33-36-22(4)30(32(41)37-26-11-9-10-12-27(26)42-6-2)31(40(33)39-34)24-15-18-28(29(20-24)43-7-3)44-21-23-13-16-25(35)17-14-23/h9-18,20,31H,5-8,19,21H2,1-4H3,(H,37,41)(H,36,38,39)
• InChIKey: NWYDUMLOSLFOLJ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	8.13
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-[(4-chlorophenyl)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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661906) is 2-butylsulfanyl-7-[4-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is NWYDUMLOSLFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O4S/c1-5-8-19-45-34-38-33-36-22(4)30(32(41)37-26-11-9-10-12-27(26)42-6-2)31(40(33)39-34)24-15-18-28(29(20-24)43-7-3)44-21-23-13-16-25(35)17-14-23/h9-18,20,31H,5-8,19,21H2,1-4H3,(H,37,41)(H,36,38,39).

What are the key properties of 2-butylsulfanyl-7-[4-[(4-chlorophenyl)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-[(4-chlorophenyl)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 648.23 g/mol, XLogP of 8.13, 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-[(4-chlorophenyl)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 135661906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).