2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide

C20H18N6OS — CID 25348894

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide (PubChem CID 25348894) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
• PubChem CID: 25348894
• Molecular Formula: C20H18N6OS
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.13
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccnc3)nc2n1
• InChI: InChI=1S/C20H18N6OS/c1-13-10-14(2)26-19(22-13)24-20(25-26)28-12-15-6-3-4-8-17(15)18(27)23-16-7-5-9-21-11-16/h3-11H,12H2,1-2H3,(H,23,27)
• InChIKey: NUWONBINOTZXJK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide (CID 25348894) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccnc3)nc2n1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide?

The InChIKey is NUWONBINOTZXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-13-10-14(2)26-19(22-13)24-20(25-26)28-12-15-6-3-4-8-17(15)18(27)23-16-7-5-9-21-11-16/h3-11H,12H2,1-2H3,(H,23,27).

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide has a molecular weight of 390.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 25348894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).