N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine

C16H17N9S — CID 134204857

About N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine

N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine (PubChem CID 134204857) has the molecular formula C16H17N9S and a molecular weight of 367.44 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine
• PubChem CID: 134204857
• Molecular Formula: C16H17N9S
• Molecular Weight: 367.44 g/mol
• Exact Mass: 367.13
• IUPAC Name: N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine
• SMILES: CSCCc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ncn12
• InChI: InChI=1S/C16H17N9S/c1-24-13(4-7-19-24)21-16-17-6-3-11(20-16)12-9-15-23-22-14(5-8-26-2)25(15)10-18-12/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,20,21)
• InChIKey: UEDOIUJXZCRIRV-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 98.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.44
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine?

The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine (CID 134204857) is N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine?

The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine is CSCCc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ncn12.

What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine?

The InChIKey is UEDOIUJXZCRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9S/c1-24-13(4-7-19-24)21-16-17-6-3-11(20-16)12-9-15-23-22-14(5-8-26-2)25(15)10-18-12/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,17,20,21).

What are the key properties of N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine?

N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine has a molecular weight of 367.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpyrazol-3-yl)-4-[3-(2-methylsulfanylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 134204857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).