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

C26H20ClN5O — CID 135651058

IUPAC(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20ClN5O/c27-21-14-8-7-9-18(21)15-16-24(33)29-25-30-26-28-22(19-10-3-1-4-11-19)17-23(32(26)31-25)20-12-5-2-6-13-20/h1-17,23H,(H2,28,29,30,31,33)/b16-15+
InChIKeyMVDLMCVEKNBEBQ-FOCLMDBBSA-N
MW453.93 g/mol
LogP5.64
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide (PubChem CID 135651058) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
PubChem CID135651058
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20ClN5O/c27-21-14-8-7-9-18(21)15-16-24(33)29-25-30-26-28-22(19-10-3-1-4-11-19)17-23(32(26)31-25)20-12-5-2-6-13-20/h1-17,23H,(H2,28,29,30,31,33)/b16-15+
InChIKeyMVDLMCVEKNBEBQ-FOCLMDBBSA-N
XLogP5.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.64
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)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
The InChIKey is MVDLMCVEKNBEBQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H20ClN5O/c27-21-14-8-7-9-18(21)15-16-24(33)29-25-30-26-28-22(19-10-3-1-4-11-19)17-23(32(26)31-25)20-12-5-2-6-13-20/h1-17,23H,(H2,28,29,30,31,33)/b16-15+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide has a molecular weight of 453.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide is sourced from PubChem (CID 135651058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).