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

C32H28ClN5OS — CID 135663682

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663682) has the molecular formula C32H28ClN5OS and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663682
• Molecular Formula: C32H28ClN5OS
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.17
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C32H28ClN5OS/c1-19-10-8-17-27(20(19)2)35-30(39)28-21(3)34-31-36-32(40-18-23-12-5-7-16-26(23)33)37-38(31)29(28)25-15-9-13-22-11-4-6-14-24(22)25/h4-17,29H,18H2,1-3H3,(H,35,39)(H,34,36,37)
• InChIKey: PCLOLMRSRWHLAW-UHFFFAOYSA-N
• XLogP: 7.92
• 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	566.13
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663682) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is PCLOLMRSRWHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5OS/c1-19-10-8-17-27(20(19)2)35-30(39)28-21(3)34-31-36-32(40-18-23-12-5-7-16-26(23)33)37-38(31)29(28)25-15-9-13-22-11-4-6-14-24(22)25/h4-17,29H,18H2,1-3H3,(H,35,39)(H,34,36,37).

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 566.13 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).