2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H38ClN5O4S — CID 135791067

About 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135791067) has the molecular formula C34H38ClN5O4S and a molecular weight of 648.23 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135791067
• Molecular Formula: C34H38ClN5O4S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCCC(C)C
• InChI: InChI=1S/C34H38ClN5O4S/c1-6-43-29-19-23(15-16-28(29)44-18-17-21(2)3)31-30(32(41)37-26-13-9-10-14-27(26)42-5)22(4)36-33-38-34(39-40(31)33)45-20-24-11-7-8-12-25(24)35/h7-16,19,21,31H,6,17-18,20H2,1-5H3,(H,37,41)(H,36,38,39)
• InChIKey: MBOQUHMEPRNLOD-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135791067) is 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCCC(C)C.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MBOQUHMEPRNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O4S/c1-6-43-29-19-23(15-16-28(29)44-18-17-21(2)3)31-30(32(41)37-26-13-9-10-14-27(26)42-5)22(4)36-33-38-34(39-40(31)33)45-20-24-11-7-8-12-25(24)35/h7-16,19,21,31H,6,17-18,20H2,1-5H3,(H,37,41)(H,36,38,39).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-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 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).