2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid

C12H11N5O3 — CID 137161500

IUPAC2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid
SMILESCc1nnc(/N=N/Cc2ccccc2C(=O)O)[nH]c1=O
InChIInChI=1S/C12H11N5O3/c1-7-10(18)14-12(17-15-7)16-13-6-8-4-2-3-5-9(8)11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,14,17,18)/b16-13+
InChIKeyQSSKSLJZDKDNBW-DTQAZKPQSA-N
MW273.25 g/mol
LogP1.46
Rot. Bonds4

About 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid

2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid (PubChem CID 137161500) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid
PubChem CID137161500
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid
SMILESCc1nnc(/N=N/Cc2ccccc2C(=O)O)[nH]c1=O
InChIInChI=1S/C12H11N5O3/c1-7-10(18)14-12(17-15-7)16-13-6-8-4-2-3-5-9(8)11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,14,17,18)/b16-13+
InChIKeyQSSKSLJZDKDNBW-DTQAZKPQSA-N
XLogP1.46
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-hydroxyiminopropyl]benzoic acid
CID 55250542
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid
CID 67479656
2-(2-oxobutyl)benzoic acid
CID 12758327
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]benzoic acid
CID 104601623
2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958951
2-(phenylselanylmethyl)benzoic acid
CID 16640973
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid?
The IUPAC name of 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid (CID 137161500) is 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid is Cc1nnc(/N=N/Cc2ccccc2C(=O)O)[nH]c1=O.
What is the InChIKey of 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid?
The InChIKey is QSSKSLJZDKDNBW-DTQAZKPQSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-10(18)14-12(17-15-7)16-13-6-8-4-2-3-5-9(8)11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,14,17,18)/b16-13+.
What are the key properties of 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid?
2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)diazenyl]methyl]benzoic acid is sourced from PubChem (CID 137161500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).