2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid

C13H13N5O4 — CID 135814822

IUPAC2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1nnc(N/N=C/c2ccc(OCC(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C13H13N5O4/c1-8-12(21)15-13(18-16-8)17-14-6-9-2-4-10(5-3-9)22-7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,18,21)/b14-6+
InChIKeyJLONFCCCIRJTCY-MKMNVTDBSA-N
MW303.28 g/mol
LogP0.38
Rot. Bonds6

About 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 135814822) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID135814822
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1nnc(N/N=C/c2ccc(OCC(=O)O)cc2)[nH]c1=O
InChIInChI=1S/C13H13N5O4/c1-8-12(21)15-13(18-16-8)17-14-6-9-2-4-10(5-3-9)22-7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,18,21)/b14-6+
InChIKeyJLONFCCCIRJTCY-MKMNVTDBSA-N
XLogP0.38
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
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'}

Analyze 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135488697
3-[(2Z)-2-[1-(4-Methoxyphenyl)ethylidene]hydrazin-1-YL]-6-methyl-1,2,4-triazin-5-OL
CID 135493434
2-(Benzyloxy)benzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412070
2-Butoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135533759
4-Ethoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135567689
ethyl (2-{(E)-[2-(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazinylidene]methyl}phenoxy)acetate
CID 135567917
3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135485334
3-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135704407
3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784783
3-[(2Z)-2-[[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784784
3-[(2Z)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784889
3-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 135814822) is 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid is Cc1nnc(N/N=C/c2ccc(OCC(=O)O)cc2)[nH]c1=O.
What is the InChIKey of 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is JLONFCCCIRJTCY-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8-12(21)15-13(18-16-8)17-14-6-9-2-4-10(5-3-9)22-7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,18,21)/b14-6+.
What are the key properties of 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 303.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135814822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).