[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate

C21H22N6O4 — CID 90677380

IUPAC[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1cn(CCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1
InChIInChI=1S/C21H22N6O4/c1-2-20(28)31-15-18-14-27(26-24-18)11-12-30-19-5-3-16(4-6-19)13-23-25-21(29)17-7-9-22-10-8-17/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,29)/b23-13+
InChIKeyHSVPOISJKKLMJQ-YDZHTSKRSA-N
MW422.45 g/mol
LogP1.97
Rot. Bonds10

About [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate

[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate (PubChem CID 90677380) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate.

Molecular Properties

Compound Name[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate
PubChem CID90677380
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1cn(CCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1
InChIInChI=1S/C21H22N6O4/c1-2-20(28)31-15-18-14-27(26-24-18)11-12-30-19-5-3-16(4-6-19)13-23-25-21(29)17-7-9-22-10-8-17/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,29)/b23-13+
InChIKeyHSVPOISJKKLMJQ-YDZHTSKRSA-N
XLogP1.97
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(E)-[4-[(1-propan-2-yltriazol-4-yl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 90677395
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6868906
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 34259565
N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1022163
N-[(Z)-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 126171061
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-methoxybenzamide
CID 6874443
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 51042560
N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4154310
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998138

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate?
The IUPAC name of [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate (CID 90677380) is [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate.
What is the SMILES notation for [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate?
The canonical SMILES for [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate is CCC(=O)OCc1cn(CCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1.
What is the InChIKey of [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate?
The InChIKey is HSVPOISJKKLMJQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-20(28)31-15-18-14-27(26-24-18)11-12-30-19-5-3-16(4-6-19)13-23-25-21(29)17-7-9-22-10-8-17/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,29)/b23-13+.
What are the key properties of [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate?
[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate has a molecular weight of 422.45 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate is sourced from PubChem (CID 90677380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).