propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H18N4O2S — CID 135805600

About propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805600) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805600
• Molecular Formula: C15H18N4O2S
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.12
• IUPAC Name: propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2sccc2C)n2ncnc2N1
• InChI: InChI=1S/C15H18N4O2S/c1-8(2)21-14(20)11-10(4)18-15-16-7-17-19(15)12(11)13-9(3)5-6-22-13/h5-8,12H,1-4H3,(H,16,17,18)
• InChIKey: VYNWQMHYQAOJQN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805600) is propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2sccc2C)n2ncnc2N1.

What is the InChIKey of propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is VYNWQMHYQAOJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-8(2)21-14(20)11-10(4)18-15-16-7-17-19(15)12(11)13-9(3)5-6-22-13/h5-8,12H,1-4H3,(H,16,17,18).

What are the key properties of propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).