methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate

C24H23N5O3S — CID 55538602

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

methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate (PubChem CID 55538602) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate
• PubChem CID: 55538602
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)c(C)c1
• InChI: InChI=1S/C24H23N5O3S/c1-14-11-17(22(31)32-4)9-10-20(14)26-21(30)19-8-6-5-7-18(19)13-33-24-27-23-25-15(2)12-16(3)29(23)28-24/h5-12H,13H2,1-4H3,(H,26,30)
• InChIKey: SXVHLJNSFRFXQK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate (CID 55538602) is methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)c(C)c1.

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

The InChIKey is SXVHLJNSFRFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-14-11-17(22(31)32-4)9-10-20(14)26-21(30)19-8-6-5-7-18(19)13-33-24-27-23-25-15(2)12-16(3)29(23)28-24/h5-12H,13H2,1-4H3,(H,26,30).

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

methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate has a molecular weight of 461.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 55538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).