3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid

C10H8N6O4S — CID 169346867

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
SMILESN#CC(=CNc1cc(S(=O)(=O)O)ccc1O)c1nn[nH]n1
InChIInChI=1S/C10H8N6O4S/c11-4-6(10-13-15-16-14-10)5-12-8-3-7(21(18,19)20)1-2-9(8)17/h1-3,5,12,17H,(H,18,19,20)(H,13,14,15,16)
InChIKeyONDBATPEFOCKMR-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.13
Rot. Bonds4

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid (PubChem CID 169346867) has the molecular formula C10H8N6O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
PubChem CID169346867
Molecular FormulaC10H8N6O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
SMILESN#CC(=CNc1cc(S(=O)(=O)O)ccc1O)c1nn[nH]n1
InChIInChI=1S/C10H8N6O4S/c11-4-6(10-13-15-16-14-10)5-12-8-3-7(21(18,19)20)1-2-9(8)17/h1-3,5,12,17H,(H,18,19,20)(H,13,14,15,16)
InChIKeyONDBATPEFOCKMR-UHFFFAOYSA-N
XLogP0.13
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
CID 169346820
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346713
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 169345506
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid (CID 169346867) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid is N#CC(=CNc1cc(S(=O)(=O)O)ccc1O)c1nn[nH]n1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid?
The InChIKey is ONDBATPEFOCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O4S/c11-4-6(10-13-15-16-14-10)5-12-8-3-7(21(18,19)20)1-2-9(8)17/h1-3,5,12,17H,(H,18,19,20)(H,13,14,15,16).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid has a molecular weight of 308.28 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 169346867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).