2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide

C24H20FN7OS — CID 55856980

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide (PubChem CID 55856980) has the molecular formula C24H20FN7OS and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide
• PubChem CID: 55856980
• Molecular Formula: C24H20FN7OS
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.14
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide
• SMILES: Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(-n4cccn4)c(F)c3)nc2n1
• InChI: InChI=1S/C24H20FN7OS/c1-15-12-16(2)32-23(27-15)29-24(30-32)34-14-17-6-3-4-7-19(17)22(33)28-18-8-9-21(20(25)13-18)31-11-5-10-26-31/h3-13H,14H2,1-2H3,(H,28,33)
• InChIKey: DROANOGNWPJFGE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide (CID 55856980) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide.

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

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide is Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(-n4cccn4)c(F)c3)nc2n1.

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

The InChIKey is DROANOGNWPJFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7OS/c1-15-12-16(2)32-23(27-15)29-24(30-32)34-14-17-6-3-4-7-19(17)22(33)28-18-8-9-21(20(25)13-18)31-11-5-10-26-31/h3-13H,14H2,1-2H3,(H,28,33).

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide has a molecular weight of 473.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-fluoro-4-pyrazol-1-ylphenyl)benzamide is sourced from PubChem (CID 55856980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).