3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C12H12FN5O2 — CID 135596722

IUPAC3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C12H12FN5O2/c1-6(9-5-8(13)3-4-10(9)19)15-17-12-14-11(20)7(2)16-18-12/h3-5,19H,1-2H3,(H2,14,17,18,20)/b15-6+
InChIKeyCYEYPVUOYLULMA-GIDUJCDVSA-N
MW277.26 g/mol
LogP1.15
Rot. Bonds3

About 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135596722) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135596722
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C12H12FN5O2/c1-6(9-5-8(13)3-4-10(9)19)15-17-12-14-11(20)7(2)16-18-12/h3-5,19H,1-2H3,(H2,14,17,18,20)/b15-6+
InChIKeyCYEYPVUOYLULMA-GIDUJCDVSA-N
XLogP1.15
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-amino-6-(tert-butyl)-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135517165
2-(1-(2-Hydroxyphenyl)ethylidene)hydrazinecarboxamide
CID 135504716
3-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135567687
3-[(2E)-2-(5-chloro-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135567721
[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]urea
CID 135691224
(E)-6-benzyl-3-(2-(1-(2-hydroxyphenyl)ethylidene)hydrazinyl)-1,2,4-triazin-5(2H)-one
CID 135716497
3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135409374
4-amino-6-tert-butyl-3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 136822679
6-benzyl-3-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136912548
5-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2791372
6-benzyl-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479756
5-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135532166

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135596722) is 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is C/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is CYEYPVUOYLULMA-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-6(9-5-8(13)3-4-10(9)19)15-17-12-14-11(20)7(2)16-18-12/h3-5,19H,1-2H3,(H2,14,17,18,20)/b15-6+.
What are the key properties of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 277.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135596722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).