potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

C16H12KN5O3S — CID 44889777

IUPACpotassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1C(=O)[O-].[K+]
InChIInChI=1S/C16H13N5O3S.K/c22-14(17-13-9-5-4-8-12(13)15(23)24)10-25-16-18-19-20-21(16)11-6-2-1-3-7-11;/h1-9H,10H2,(H,17,22)(H,23,24);/q;+1/p-1
InChIKeyWZPVJKIKXIHOBS-UHFFFAOYSA-M
MW393.47 g/mol
LogP-2.24
Rot. Bonds6

About potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 44889777) has the molecular formula C16H12KN5O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepotassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID44889777
Molecular FormulaC16H12KN5O3S
Molecular Weight393.47 g/mol
Exact Mass393.03
IUPAC Namepotassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1C(=O)[O-].[K+]
InChIInChI=1S/C16H13N5O3S.K/c22-14(17-13-9-5-4-8-12(13)15(23)24)10-25-16-18-19-20-21(16)11-6-2-1-3-7-11;/h1-9H,10H2,(H,17,22)(H,23,24);/q;+1/p-1
InChIKeyWZPVJKIKXIHOBS-UHFFFAOYSA-M
XLogP-2.24
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200
N-cyclopentyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2621097
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-(2-acetylphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561491
2-(1-phenyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 578136
N-(2,6-difluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 705223
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
N-(2-ethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405208
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140

Frequently Asked Questions

What is the IUPAC name of potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 44889777) is potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1C(=O)[O-].[K+].
What is the InChIKey of potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WZPVJKIKXIHOBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N5O3S.K/c22-14(17-13-9-5-4-8-12(13)15(23)24)10-25-16-18-19-20-21(16)11-6-2-1-3-7-11;/h1-9H,10H2,(H,17,22)(H,23,24);/q;+1/p-1.
What are the key properties of potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 393.47 g/mol, XLogP of -2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 44889777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).