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

C19H21ClN4O2 — CID 4077915

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

cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4077915) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 4077915
• Molecular Formula: C19H21ClN4O2
• Molecular Weight: 372.86 g/mol
• Exact Mass: 372.14
• IUPAC Name: cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C19H21ClN4O2/c1-12-16(18(25)26-15-5-3-2-4-6-15)17(13-7-9-14(20)10-8-13)24-19(23-12)21-11-22-24/h7-11,15,17H,2-6H2,1H3,(H,21,22,23)
• InChIKey: SMPSXECPWCOSIB-UHFFFAOYSA-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 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4077915) is cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(Cl)cc2)n2ncnc2N1.

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

The InChIKey is SMPSXECPWCOSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-12-16(18(25)26-15-5-3-2-4-6-15)17(13-7-9-14(20)10-8-13)24-19(23-12)21-11-22-24/h7-11,15,17H,2-6H2,1H3,(H,21,22,23).

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

cyclohexyl 7-(4-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 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4077915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).