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

C11H10N6O3S — CID 169346738

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC=C(C#N)c2nn[nH]n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N6O3S/c1-7-2-3-9(10(4-7)21(18,19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,18,19,20)(H,14,15,16,17)
InChIKeyQUGFIUJPMRTXBL-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.73
Rot. Bonds4

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

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid (PubChem CID 169346738) has the molecular formula C11H10N6O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
PubChem CID169346738
Molecular FormulaC11H10N6O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(NC=C(C#N)c2nn[nH]n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N6O3S/c1-7-2-3-9(10(4-7)21(18,19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,18,19,20)(H,14,15,16,17)
InChIKeyQUGFIUJPMRTXBL-UHFFFAOYSA-N
XLogP0.73
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.73
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'}

Analyze 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
CID 169346820
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylphenyl]pentanamide
CID 169343117
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 169345506
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345154

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid (CID 169346738) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid is Cc1ccc(NC=C(C#N)c2nn[nH]n2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid?
The InChIKey is QUGFIUJPMRTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O3S/c1-7-2-3-9(10(4-7)21(18,19)20)13-6-8(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,18,19,20)(H,14,15,16,17).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid has a molecular weight of 306.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 169346738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).