methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

C19H17N5O2S2 — CID 49311994

About methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 49311994) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
• PubChem CID: 49311994
• Molecular Formula: C19H17N5O2S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.08
• IUPAC Name: methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc(CSc3nc4nc(C)cc(C)n4n3)cs2)cc1
• InChI: InChI=1S/C19H17N5O2S2/c1-11-8-12(2)24-18(20-11)22-19(23-24)28-10-15-9-27-16(21-15)13-4-6-14(7-5-13)17(25)26-3/h4-9H,10H2,1-3H3
• InChIKey: VHNGGYZJUHYPFI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 82.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate (CID 49311994) is methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CSc3nc4nc(C)cc(C)n4n3)cs2)cc1.

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

The InChIKey is VHNGGYZJUHYPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-11-8-12(2)24-18(20-11)22-19(23-24)28-10-15-9-27-16(21-15)13-4-6-14(7-5-13)17(25)26-3/h4-9H,10H2,1-3H3.

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

methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 411.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 49311994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).