(E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride

C27H22Cl3N5O2 — CID 135929604

About (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride (PubChem CID 135929604) has the molecular formula C27H22Cl3N5O2 and a molecular weight of 554.87 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride
• PubChem CID: 135929604
• Molecular Formula: C27H22Cl3N5O2
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride
• SMILES: COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1.Cl
• InChI: InChI=1S/C27H21Cl2N5O2.ClH/c1-36-21-13-8-19(9-14-21)24-16-23(18-6-11-20(28)12-7-18)30-27-32-26(33-34(24)27)31-25(35)15-10-17-4-2-3-5-22(17)29;/h2-16,24H,1H3,(H2,30,31,32,33,35);1H/b15-10+
• InChIKey: IMZDXKNDYZVTGD-GYVLLFFHSA-N
• XLogP: 6.72
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride (CID 135929604) is (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride is COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1.Cl.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride?

The InChIKey is IMZDXKNDYZVTGD-GYVLLFFHSA-N. The full InChI is InChI=1S/C27H21Cl2N5O2.ClH/c1-36-21-13-8-19(9-14-21)24-16-23(18-6-11-20(28)12-7-18)30-27-32-26(33-34(24)27)31-25(35)15-10-17-4-2-3-5-22(17)29;/h2-16,24H,1H3,(H2,30,31,32,33,35);1H/b15-10+;.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride?

(E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride has a molecular weight of 554.87 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 135929604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).