3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C12H10Cl2FN5O — CID 135784793

IUPAC3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N/Nc1nnc(C)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FN5O/c1-5(7-3-10(15)9(14)4-8(7)13)17-19-12-16-11(21)6(2)18-20-12/h3-4H,1-2H3,(H2,16,19,20,21)/b17-5-
InChIKeyLVANDYDKOANWNP-ZWSORDCHSA-N
MW330.15 g/mol
LogP2.76
Rot. Bonds3

About 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784793) has the molecular formula C12H10Cl2FN5O and a molecular weight of 330.15 g/mol. Its IUPAC name is 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784793
Molecular FormulaC12H10Cl2FN5O
Molecular Weight330.15 g/mol
Exact Mass329.02
IUPAC Name3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N/Nc1nnc(C)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FN5O/c1-5(7-3-10(15)9(14)4-8(7)13)17-19-12-16-11(21)6(2)18-20-12/h3-4H,1-2H3,(H2,16,19,20,21)/b17-5-
InChIKeyLVANDYDKOANWNP-ZWSORDCHSA-N
XLogP2.76
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784793) is 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is C/C(=N/Nc1nnc(C)c(=O)[nH]1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LVANDYDKOANWNP-ZWSORDCHSA-N. The full InChI is InChI=1S/C12H10Cl2FN5O/c1-5(7-3-10(15)9(14)4-8(7)13)17-19-12-16-11(21)6(2)18-20-12/h3-4H,1-2H3,(H2,16,19,20,21)/b17-5-.
What are the key properties of 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 330.15 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[1-(2,4-dichloro-5-fluorophenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).