4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid

C13H11N5O4S2 — CID 135794649

IUPAC4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESCSc1n[nH]c(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)n1
InChIInChI=1S/C13H11N5O4S2/c1-23-13-14-12(17-18-13)16-15-9-6-10(24(20,21)22)7-4-2-3-5-8(7)11(9)19/h2-6,19H,1H3,(H,14,17,18)(H,20,21,22)/b16-15+
InChIKeyUJKRSEACTJMBHZ-FOCLMDBBSA-N
MW365.40 g/mol
LogP3.05
Rot. Bonds4

About 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135794649) has the molecular formula C13H11N5O4S2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID135794649
Molecular FormulaC13H11N5O4S2
Molecular Weight365.40 g/mol
Exact Mass365.03
IUPAC Name4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESCSc1n[nH]c(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)n1
InChIInChI=1S/C13H11N5O4S2/c1-23-13-14-12(17-18-13)16-15-9-6-10(24(20,21)22)7-4-2-3-5-8(7)11(9)19/h2-6,19H,1H3,(H,14,17,18)(H,20,21,22)/b16-15+
InChIKeyUJKRSEACTJMBHZ-FOCLMDBBSA-N
XLogP3.05
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 135727413
6-hydroxy-2-[3-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-[(2-methylphenyl)diazenyl]-1H-benzo[e]benzimidazole-8-sulfonic acid
CID 136775210
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 157303316
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136784500

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid (CID 135794649) is 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid is CSc1n[nH]c(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)n1.
What is the InChIKey of 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is UJKRSEACTJMBHZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H11N5O4S2/c1-23-13-14-12(17-18-13)16-15-9-6-10(24(20,21)22)7-4-2-3-5-8(7)11(9)19/h2-6,19H,1H3,(H,14,17,18)(H,20,21,22)/b16-15+.
What are the key properties of 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid?
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 365.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135794649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).