cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H21ClN4O2 — CID 1413050

About cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1413050) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1413050
• Molecular Formula: C19H21ClN4O2
• Molecular Weight: 372.86 g/mol
• Exact Mass: 372.14
• IUPAC Name: cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)n2ncnc2N1
• InChI: InChI=1S/C19H21ClN4O2/c1-12-16(18(25)26-15-8-3-2-4-9-15)17(13-6-5-7-14(20)10-13)24-19(23-12)21-11-22-24/h5-7,10-11,15,17H,2-4,8-9H2,1H3,(H,21,22,23)/t17-/m1/s1
• InChIKey: KOARYGUMAYULNA-QGZVFWFLSA-N
• XLogP: 4.10
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.86
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1413050) is cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)n2ncnc2N1.

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

The InChIKey is KOARYGUMAYULNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-12-16(18(25)26-15-8-3-2-4-9-15)17(13-6-5-7-14(20)10-13)24-19(23-12)21-11-22-24/h5-7,10-11,15,17H,2-4,8-9H2,1H3,(H,21,22,23)/t17-/m1/s1.

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

cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 372.86 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (7R)-7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1413050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).