7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H34ClN5OS — CID 135663721

About 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663721) has the molecular formula C32H34ClN5OS and a molecular weight of 572.18 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663721
• Molecular Formula: C32H34ClN5OS
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.22
• IUPAC Name: 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(C(C)(C)C)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C32H34ClN5OS/c1-19-10-9-13-26(20(19)2)35-29(39)27-21(3)34-30-36-31(40-18-23-11-7-8-12-25(23)33)37-38(30)28(27)22-14-16-24(17-15-22)32(4,5)6/h7-17,28H,18H2,1-6H3,(H,35,39)(H,34,36,37)
• InChIKey: XIQAGZZKWVNKGQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663721) is 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2ccc(C(C)(C)C)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is XIQAGZZKWVNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5OS/c1-19-10-9-13-26(20(19)2)35-29(39)27-21(3)34-30-36-31(40-18-23-11-7-8-12-25(23)33)37-38(30)28(27)22-14-16-24(17-15-22)32(4,5)6/h7-17,28H,18H2,1-6H3,(H,35,39)(H,34,36,37).

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

7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 572.18 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).