3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

C19H18ClN5O4 — CID 136789175

IUPAC3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc(Cl)c(OC)c(OC)c3)[nH]c2=O)cc1
InChIInChI=1S/C19H18ClN5O4/c1-27-13-6-4-12(5-7-13)16-18(26)22-19(25-23-16)24-21-10-11-8-14(20)17(29-3)15(9-11)28-2/h4-10H,1-3H3,(H2,22,24,25,26)/b21-10+
InChIKeyMDBJGJAHVPEXKD-UFFVCSGVSA-N
MW415.84 g/mol
LogP2.96
Rot. Bonds7

About 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789175) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789175
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc(Cl)c(OC)c(OC)c3)[nH]c2=O)cc1
InChIInChI=1S/C19H18ClN5O4/c1-27-13-6-4-12(5-7-13)16-18(26)22-19(25-23-16)24-21-10-11-8-14(20)17(29-3)15(9-11)28-2/h4-10H,1-3H3,(H2,22,24,25,26)/b21-10+
InChIKeyMDBJGJAHVPEXKD-UFFVCSGVSA-N
XLogP2.96
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789245
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
3-[(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789199
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789255
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789274
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
[4-[(E)-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
CID 136789249
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789175) is 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(N/N=C/c3cc(Cl)c(OC)c(OC)c3)[nH]c2=O)cc1.
What is the InChIKey of 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is MDBJGJAHVPEXKD-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-27-13-6-4-12(5-7-13)16-18(26)22-19(25-23-16)24-21-10-11-8-14(20)17(29-3)15(9-11)28-2/h4-10H,1-3H3,(H2,22,24,25,26)/b21-10+.
What are the key properties of 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 415.84 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).