3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C20H19Cl2N5O3 — CID 136733595

IUPAC3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N5O3/c1-3-29-18-8-13(10-23-26-20-24-19(28)12(2)25-27-20)4-7-17(18)30-11-14-5-6-15(21)9-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10+
InChIKeyPHTYXAQJLAXIGD-AUEPDCJTSA-N
MW448.31 g/mol
LogP4.20
Rot. Bonds8

About 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136733595) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136733595
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Name3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N5O3/c1-3-29-18-8-13(10-23-26-20-24-19(28)12(2)25-27-20)4-7-17(18)30-11-14-5-6-15(21)9-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10+
InChIKeyPHTYXAQJLAXIGD-AUEPDCJTSA-N
XLogP4.20
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.20
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

3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136740643
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2E)-2-[[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 137220339
3-[(2E)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733363
3-[(2E)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136787090
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
(NZ)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydroxylamine
CID 5443374
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624331
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 126186145
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 6155741
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6872725

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136733595) is 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is PHTYXAQJLAXIGD-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-3-29-18-8-13(10-23-26-20-24-19(28)12(2)25-27-20)4-7-17(18)30-11-14-5-6-15(21)9-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10+.
What are the key properties of 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 448.31 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).