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

C26H21Cl2N5O — CID 146052261

IUPAC(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20ClN5O.ClH/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18;/h1-17,23H,(H2,28,29,30,31,33);1H/b16-11+;
InChIKeyXOEUBQOESGSBTQ-YFMOEUEHSA-N
MW490.39 g/mol
LogP6.06
Rot. Bonds5

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

(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 146052261) has the molecular formula C26H21Cl2N5O and a molecular weight of 490.39 g/mol. Its IUPAC name is (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID146052261
Molecular FormulaC26H21Cl2N5O
Molecular Weight490.39 g/mol
Exact Mass489.11
IUPAC Name(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20ClN5O.ClH/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18;/h1-17,23H,(H2,28,29,30,31,33);1H/b16-11+;
InChIKeyXOEUBQOESGSBTQ-YFMOEUEHSA-N
XLogP6.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride (CID 146052261) is (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is XOEUBQOESGSBTQ-YFMOEUEHSA-N. The full InChI is InChI=1S/C26H20ClN5O.ClH/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18;/h1-17,23H,(H2,28,29,30,31,33);1H/b16-11+;.
What are the key properties of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 490.39 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 146052261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).