4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid

C14H16N6O3S — CID 146608678

IUPAC4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESC/N=N/CC(C)C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N6O3S/c1-9(7-16-15-2)12(21)8-24-14-17-18-19-20(14)11-5-3-10(4-6-11)13(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)/b16-15+
InChIKeyPOEJZJCFGGCRRG-FOCLMDBBSA-N
MW348.39 g/mol
LogP1.74
Rot. Bonds8

About 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 146608678) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID146608678
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESC/N=N/CC(C)C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N6O3S/c1-9(7-16-15-2)12(21)8-24-14-17-18-19-20(14)11-5-3-10(4-6-11)13(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)/b16-15+
InChIKeyPOEJZJCFGGCRRG-FOCLMDBBSA-N
XLogP1.74
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146614301
4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163711676
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid (CID 146608678) is 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid is C/N=N/CC(C)C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is POEJZJCFGGCRRG-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-9(7-16-15-2)12(21)8-24-14-17-18-19-20(14)11-5-3-10(4-6-11)13(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)/b16-15+.
What are the key properties of 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 348.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 146608678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).