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

C27H23N5O2 — CID 135419161

IUPAC(E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C27H23N5O2/c1-34-22-15-12-19(13-16-22)14-17-25(33)29-26-30-27-28-23(20-8-4-2-5-9-20)18-24(32(27)31-26)21-10-6-3-7-11-21/h2-18,24H,1H3,(H2,28,29,30,31,33)/b17-14+
InChIKeyGISAAHUMUCSFQM-SAPNQHFASA-N
MW449.51 g/mol
LogP4.99
Rot. Bonds6

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

(E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135419161) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID135419161
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name(E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIInChI=1S/C27H23N5O2/c1-34-22-15-12-19(13-16-22)14-17-25(33)29-26-30-27-28-23(20-8-4-2-5-9-20)18-24(32(27)31-26)21-10-6-3-7-11-21/h2-18,24H,1H3,(H2,28,29,30,31,33)/b17-14+
InChIKeyGISAAHUMUCSFQM-SAPNQHFASA-N
XLogP4.99
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 135419161) is (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1.
What is the InChIKey of (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is GISAAHUMUCSFQM-SAPNQHFASA-N. The full InChI is InChI=1S/C27H23N5O2/c1-34-22-15-12-19(13-16-22)14-17-25(33)29-26-30-27-28-23(20-8-4-2-5-9-20)18-24(32(27)31-26)21-10-6-3-7-11-21/h2-18,24H,1H3,(H2,28,29,30,31,33)/b17-14+.
What are the key properties of (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135419161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).