(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide

C21H20N6O3 — CID 9468250

IUPAC(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide
SMILESC=CCOc1ccc(/C=C/C(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N6O3/c1-2-14-30-18-11-8-16(9-12-18)10-13-19(28)22-23-20(29)15-27-25-21(24-26-27)17-6-4-3-5-7-17/h2-13H,1,14-15H2,(H,22,28)(H,23,29)/b13-10+
InChIKeyMQDFBRUABUMNMN-JLHYYAGUSA-N
MW404.43 g/mol
LogP1.77
Rot. Bonds8

About (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide

(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide (PubChem CID 9468250) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide
PubChem CID9468250
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide
SMILESC=CCOc1ccc(/C=C/C(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N6O3/c1-2-14-30-18-11-8-16(9-12-18)10-13-19(28)22-23-20(29)15-27-25-21(24-26-27)17-6-4-3-5-7-17/h2-13H,1,14-15H2,(H,22,28)(H,23,29)/b13-10+
InChIKeyMQDFBRUABUMNMN-JLHYYAGUSA-N
XLogP1.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[2-(2-oxo-1-pyridinyl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide
CID 9078045
N-cyclohexyl-2-[5-(4-prop-2-enoxyphenyl)tetrazol-2-yl]acetamide
CID 18524845
(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059
3-phenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]propanehydrazide
CID 9468283
2,2-diphenyl-N'-[2-(5-phenyltetrazol-2-yl)acetyl]acetohydrazide
CID 9468304
N'-[2-(5-phenyltetrazol-2-yl)acetyl]naphthalene-2-carbohydrazide
CID 9468291
1-(2,6-dimethylmorpholin-4-yl)-2-[5-(4-prop-2-enoxyphenyl)tetrazol-2-yl]ethanone
CID 16765364
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929860
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
N-(4-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634205
(E)-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 55376248
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide (CID 9468250) is (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide is C=CCOc1ccc(/C=C/C(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide?
The InChIKey is MQDFBRUABUMNMN-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-14-30-18-11-8-16(9-12-18)10-13-19(28)22-23-20(29)15-27-25-21(24-26-27)17-6-4-3-5-7-17/h2-13H,1,14-15H2,(H,22,28)(H,23,29)/b13-10+.
What are the key properties of (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide?
(E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide has a molecular weight of 404.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(5-phenyltetrazol-2-yl)acetyl]-3-(4-prop-2-enoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 9468250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).