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

C20H19ClFN5O3 — CID 40588088

IUPAC5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H19ClFN5O3/c1-3-29-18-9-13(10-23-26-19-12(2)25-27-20(28)24-19)7-8-17(18)30-11-14-15(21)5-4-6-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10-
InChIKeyFAMNICSRPCRMPC-RMORIDSASA-N
MW431.86 g/mol
LogP3.69
Rot. Bonds8

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

5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 40588088) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID40588088
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC Name5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H19ClFN5O3/c1-3-29-18-9-13(10-23-26-19-12(2)25-27-20(28)24-19)7-8-17(18)30-11-14-15(21)5-4-6-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10-
InChIKeyFAMNICSRPCRMPC-RMORIDSASA-N
XLogP3.69
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 40588088) is 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is CCOc1cc(/C=N\Nc2nc(=O)[nH]nc2C)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is FAMNICSRPCRMPC-RMORIDSASA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-3-29-18-9-13(10-23-26-19-12(2)25-27-20(28)24-19)7-8-17(18)30-11-14-15(21)5-4-6-16(14)22/h4-10H,3,11H2,1-2H3,(H2,24,26,27,28)/b23-10-.
What are the key properties of 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 431.86 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 40588088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).