(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide

C22H23N5O3 — CID 9087576

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H23N5O3/c1-16-7-6-8-17(2)22(16)30-15-21(29)25-24-20(28)12-11-19-14-27(26-23-19)13-18-9-4-3-5-10-18/h3-12,14H,13,15H2,1-2H3,(H,24,28)(H,25,29)/b12-11+
InChIKeyZEMBBCJSCHWSFJ-VAWYXSNFSA-N
MW405.46 g/mol
LogP2.18
Rot. Bonds7

About (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide

(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 9087576) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID9087576
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H23N5O3/c1-16-7-6-8-17(2)22(16)30-15-21(29)25-24-20(28)12-11-19-14-27(26-23-19)13-18-9-4-3-5-10-18/h3-12,14H,13,15H2,1-2H3,(H,24,28)(H,25,29)/b12-11+
InChIKeyZEMBBCJSCHWSFJ-VAWYXSNFSA-N
XLogP2.18
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide (CID 9087576) is (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide is Cc1cccc(C)c1OCC(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is ZEMBBCJSCHWSFJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-7-6-8-17(2)22(16)30-15-21(29)25-24-20(28)12-11-19-14-27(26-23-19)13-18-9-4-3-5-10-18/h3-12,14H,13,15H2,1-2H3,(H,24,28)(H,25,29)/b12-11+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 405.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9087576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).