4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate

C11H12N6O6S2-2 — CID 53297674

IUPAC4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
SMILESCCc1nnc(N/N=C/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])n1N
InChIInChI=1S/C11H14N6O6S2/c1-2-10-14-16-11(17(10)12)15-13-6-7-3-4-8(24(18,19)20)5-9(7)25(21,22)23/h3-6H,2,12H2,1H3,(H,15,16)(H,18,19,20)(H,21,22,23)/p-2/b13-6+
InChIKeyKWIDRZBIJZPILV-AWNIVKPZSA-L
MW388.39 g/mol
LogP-1.19
Rot. Bonds6

About 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate

4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate (PubChem CID 53297674) has the molecular formula C11H12N6O6S2-2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
PubChem CID53297674
Molecular FormulaC11H12N6O6S2-2
Molecular Weight388.39 g/mol
Exact Mass388.03
IUPAC Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
SMILESCCc1nnc(N/N=C/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])n1N
InChIInChI=1S/C11H14N6O6S2/c1-2-10-14-16-11(17(10)12)15-13-6-7-3-4-8(24(18,19)20)5-9(7)25(21,22)23/h3-6H,2,12H2,1H3,(H,15,16)(H,18,19,20)(H,21,22,23)/p-2/b13-6+
InChIKeyKWIDRZBIJZPILV-AWNIVKPZSA-L
XLogP-1.19
TPSA195.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate?
The IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate (CID 53297674) is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate.
What is the SMILES notation for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate?
The canonical SMILES for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate is CCc1nnc(N/N=C/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])n1N.
What is the InChIKey of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate?
The InChIKey is KWIDRZBIJZPILV-AWNIVKPZSA-L. The full InChI is InChI=1S/C11H14N6O6S2/c1-2-10-14-16-11(17(10)12)15-13-6-7-3-4-8(24(18,19)20)5-9(7)25(21,22)23/h3-6H,2,12H2,1H3,(H,15,16)(H,18,19,20)(H,21,22,23)/p-2/b13-6+.
What are the key properties of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate?
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate has a molecular weight of 388.39 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate is sourced from PubChem (CID 53297674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).