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

C26H19Cl2N5O — CID 135655349

IUPAC(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H19Cl2N5O/c27-20-11-7-18(8-12-20)22-16-23(19-9-13-21(28)14-10-19)33-26(29-22)31-25(32-33)30-24(34)15-6-17-4-2-1-3-5-17/h1-16,23H,(H2,29,30,31,32,34)/b15-6+
InChIKeyJMKVPHHSEYVGAO-GIDUJCDVSA-N
MW488.38 g/mol
LogP6.29
Rot. Bonds5

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

(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide (PubChem CID 135655349) has the molecular formula C26H19Cl2N5O and a molecular weight of 488.38 g/mol. Its IUPAC name is (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
PubChem CID135655349
Molecular FormulaC26H19Cl2N5O
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Name(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H19Cl2N5O/c27-20-11-7-18(8-12-20)22-16-23(19-9-13-21(28)14-10-19)33-26(29-22)31-25(32-33)30-24(34)15-6-17-4-2-1-3-5-17/h1-16,23H,(H2,29,30,31,32,34)/b15-6+
InChIKeyJMKVPHHSEYVGAO-GIDUJCDVSA-N
XLogP6.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.29
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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Related Compounds

(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
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546871
(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136674288
(E)-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136721605
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
CID 135651058
(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
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4680782
3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 3760771
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
CID 136721594
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide (CID 135655349) is (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The InChIKey is JMKVPHHSEYVGAO-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H19Cl2N5O/c27-20-11-7-18(8-12-20)22-16-23(19-9-13-21(28)14-10-19)33-26(29-22)31-25(32-33)30-24(34)15-6-17-4-2-1-3-5-17/h1-16,23H,(H2,29,30,31,32,34)/b15-6+.
What are the key properties of (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 488.38 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135655349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).