ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate

C14H14BrN5O4 — CID 4607494

IUPACethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1ncn[nH]1
InChIInChI=1S/C14H14BrN5O4/c1-2-23-12(21)7-24-11-4-3-10(15)5-9(11)6-17-20-14(22)13-16-8-18-19-13/h3-6,8H,2,7H2,1H3,(H,20,22)(H,16,18,19)
InChIKeyFMXAAPHYWNHGGO-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.27
Rot. Bonds7

About ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 4607494) has the molecular formula C14H14BrN5O4 and a molecular weight of 396.20 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID4607494
Molecular FormulaC14H14BrN5O4
Molecular Weight396.20 g/mol
Exact Mass395.02
IUPAC Nameethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1ncn[nH]1
InChIInChI=1S/C14H14BrN5O4/c1-2-23-12(21)7-24-11-4-3-10(15)5-9(11)6-17-20-14(22)13-16-8-18-19-13/h3-6,8H,2,7H2,1H3,(H,20,22)(H,16,18,19)
InChIKeyFMXAAPHYWNHGGO-UHFFFAOYSA-N
XLogP1.27
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
CID 9076112
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
ethyl 2-[2-[[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 1034871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate (CID 4607494) is ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1ncn[nH]1.
What is the InChIKey of ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is FMXAAPHYWNHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O4/c1-2-23-12(21)7-24-11-4-3-10(15)5-9(11)6-17-20-14(22)13-16-8-18-19-13/h3-6,8H,2,7H2,1H3,(H,20,22)(H,16,18,19).
What are the key properties of ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 396.20 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 4607494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).