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

C27H22ClN5O2 — CID 135546852

IUPAC(E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1
InChIInChI=1S/C27H22ClN5O2/c1-35-21-14-11-20(12-15-21)24-17-23(19-8-3-2-4-9-19)29-27-31-26(32-33(24)27)30-25(34)16-13-18-7-5-6-10-22(18)28/h2-17,24H,1H3,(H2,29,30,31,32,34)/b16-13+
InChIKeyBVYQFJUDPDGEIR-DTQAZKPQSA-N
MW483.96 g/mol
LogP5.65
Rot. Bonds6

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

(E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (PubChem CID 135546852) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-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-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
PubChem CID135546852
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name(E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1
InChIInChI=1S/C27H22ClN5O2/c1-35-21-14-11-20(12-15-21)24-17-23(19-8-3-2-4-9-19)29-27-31-26(32-33(24)27)30-25(34)16-13-18-7-5-6-10-22(18)28/h2-17,24H,1H3,(H2,29,30,31,32,34)/b16-13+
InChIKeyBVYQFJUDPDGEIR-DTQAZKPQSA-N
XLogP5.65
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-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-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (CID 135546852) is (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-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-[7-(4-methoxyphenyl)-5-phenyl-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-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is COc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)/C=C/c4ccccc4Cl)nn32)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The InChIKey is BVYQFJUDPDGEIR-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-35-21-14-11-20(12-15-21)24-17-23(19-8-3-2-4-9-19)29-27-31-26(32-33(24)27)30-25(34)16-13-18-7-5-6-10-22(18)28/h2-17,24H,1H3,(H2,29,30,31,32,34)/b16-13+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide has a molecular weight of 483.96 g/mol, XLogP of 5.65, 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-[7-(4-methoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 135546852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).