8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid

C14H10N6O3S — CID 169347031

IUPAC8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
SMILESN#CC(=CNc1cccc2cccc(S(=O)(=O)O)c12)c1nn[nH]n1
InChIInChI=1S/C14H10N6O3S/c15-7-10(14-17-19-20-18-14)8-16-11-5-1-3-9-4-2-6-12(13(9)11)24(21,22)23/h1-6,8,16H,(H,21,22,23)(H,17,18,19,20)
InChIKeyRGOWYRULRAWMEW-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.58
Rot. Bonds4

About 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid

8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid (PubChem CID 169347031) has the molecular formula C14H10N6O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
PubChem CID169347031
Molecular FormulaC14H10N6O3S
Molecular Weight342.34 g/mol
Exact Mass342.05
IUPAC Name8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
SMILESN#CC(=CNc1cccc2cccc(S(=O)(=O)O)c12)c1nn[nH]n1
InChIInChI=1S/C14H10N6O3S/c15-7-10(14-17-19-20-18-14)8-16-11-5-1-3-9-4-2-6-12(13(9)11)24(21,22)23/h1-6,8,16H,(H,21,22,23)(H,17,18,19,20)
InChIKeyRGOWYRULRAWMEW-UHFFFAOYSA-N
XLogP1.58
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342279
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344261
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452

Frequently Asked Questions

What is the IUPAC name of 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid (CID 169347031) is 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid is N#CC(=CNc1cccc2cccc(S(=O)(=O)O)c12)c1nn[nH]n1.
What is the InChIKey of 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is RGOWYRULRAWMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O3S/c15-7-10(14-17-19-20-18-14)8-16-11-5-1-3-9-4-2-6-12(13(9)11)24(21,22)23/h1-6,8,16H,(H,21,22,23)(H,17,18,19,20).
What are the key properties of 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid?
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 342.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 169347031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).