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

C26H23ClN6OS — CID 135663301

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663301) has the molecular formula C26H23ClN6OS and a molecular weight of 503.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663301
• Molecular Formula: C26H23ClN6OS
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C26H23ClN6OS/c1-16-6-5-8-20(14-16)30-24(34)22-17(2)29-25-31-26(35-15-19-7-3-4-9-21(19)27)32-33(25)23(22)18-10-12-28-13-11-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
• InChIKey: QRIPTSZXYLTLLM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663301) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is QRIPTSZXYLTLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6OS/c1-16-6-5-8-20(14-16)30-24(34)22-17(2)29-25-31-26(35-15-19-7-3-4-9-21(19)27)32-33(25)23(22)18-10-12-28-13-11-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32).

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).