3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid

C11H10N6O4S — CID 169345530

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(NC=C(C#N)c2nn[nH]n2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N6O4S/c1-6-2-8(10(18)9(3-6)22(19,20)21)13-5-7(4-12)11-14-16-17-15-11/h2-3,5,13,18H,1H3,(H,19,20,21)(H,14,15,16,17)
InChIKeyUOZRBNBARRDAOH-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.44
Rot. Bonds4

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

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid (PubChem CID 169345530) has the molecular formula C11H10N6O4S and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
PubChem CID169345530
Molecular FormulaC11H10N6O4S
Molecular Weight322.31 g/mol
Exact Mass322.05
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(NC=C(C#N)c2nn[nH]n2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N6O4S/c1-6-2-8(10(18)9(3-6)22(19,20)21)13-5-7(4-12)11-14-16-17-15-11/h2-3,5,13,18H,1H3,(H,19,20,21)(H,14,15,16,17)
InChIKeyUOZRBNBARRDAOH-UHFFFAOYSA-N
XLogP0.44
TPSA164.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid (CID 169345530) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid is Cc1cc(NC=C(C#N)c2nn[nH]n2)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The InChIKey is UOZRBNBARRDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4S/c1-6-2-8(10(18)9(3-6)22(19,20)21)13-5-7(4-12)11-14-16-17-15-11/h2-3,5,13,18H,1H3,(H,19,20,21)(H,14,15,16,17).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid has a molecular weight of 322.31 g/mol, XLogP of 0.44, 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]-2-hydroxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 169345530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).