N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide

C21H21N5O2 — CID 9231357

IUPACN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20-12-10-18(11-13-20)21(27)24-22-14-6-9-19-16-26(25-23-19)15-17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,24,27)/b9-6+,22-14-
InChIKeyIJSPCTHBWUXELZ-OAYMULHASA-N
MW375.43 g/mol
LogP3.15
Rot. Bonds8

About N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide (PubChem CID 9231357) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide
PubChem CID9231357
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-2-28-20-12-10-18(11-13-20)21(27)24-22-14-6-9-19-16-26(25-23-19)15-17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,24,27)/b9-6+,22-14-
InChIKeyIJSPCTHBWUXELZ-OAYMULHASA-N
XLogP3.15
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-hydroxybenzamide
CID 9212475
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide
CID 9217455
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 9240820
(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 42995318
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9215011
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-N-methylaniline
CID 9350632
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-4-(diethylamino)benzohydrazide
CID 8968723

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide?
The IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide (CID 9231357) is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide?
The canonical SMILES for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C\C=C\c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide?
The InChIKey is IJSPCTHBWUXELZ-OAYMULHASA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-28-20-12-10-18(11-13-20)21(27)24-22-14-6-9-19-16-26(25-23-19)15-17-7-4-3-5-8-17/h3-14,16H,2,15H2,1H3,(H,24,27)/b9-6+,22-14-.
What are the key properties of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide?
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide has a molecular weight of 375.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide is sourced from PubChem (CID 9231357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).