2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one

C20H18N4O3 — CID 135590303

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCOc1ccc(/C=C/c2nc3n(n2)CC(=O)Nc2ccccc2-3)cc1OC
InChIInChI=1S/C20H18N4O3/c1-26-16-9-7-13(11-17(16)27-2)8-10-18-22-20-14-5-3-4-6-15(14)21-19(25)12-24(20)23-18/h3-11H,12H2,1-2H3,(H,21,25)/b10-8+
InChIKeyFWMRCQVGYCEVAP-CSKARUKUSA-N
MW362.39 g/mol
LogP3.08
Rot. Bonds4

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 135590303) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID135590303
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCOc1ccc(/C=C/c2nc3n(n2)CC(=O)Nc2ccccc2-3)cc1OC
InChIInChI=1S/C20H18N4O3/c1-26-16-9-7-13(11-17(16)27-2)8-10-18-22-20-14-5-3-4-6-15(14)21-19(25)12-24(20)23-18/h3-11H,12H2,1-2H3,(H,21,25)/b10-8+
InChIKeyFWMRCQVGYCEVAP-CSKARUKUSA-N
XLogP3.08
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-phenyl-1,2,4-triazol-3-yl]phenol
CID 135419131
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
(5Z)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18838065
4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]-2-methoxyphenol
CID 135648327
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839114
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione
CID 18431184
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 52918808
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 88945139
8-benzylidene-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 76624821
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839350
13-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-one
CID 75390682

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 135590303) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one is COc1ccc(/C=C/c2nc3n(n2)CC(=O)Nc2ccccc2-3)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is FWMRCQVGYCEVAP-CSKARUKUSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-26-16-9-7-13(11-17(16)27-2)8-10-18-22-20-14-5-3-4-6-15(14)21-19(25)12-24(20)23-18/h3-11H,12H2,1-2H3,(H,21,25)/b10-8+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 362.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,7-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 135590303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).