4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid

C11H14N6O6S2 — CID 98004951

IUPAC4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
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)/b13-6-
InChIKeyKWIDRZBIJZPILV-MLPAPPSSSA-N
MW390.40 g/mol
LogP-0.51
Rot. Bonds6

About 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid

4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid (PubChem CID 98004951) has the molecular formula C11H14N6O6S2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
PubChem CID98004951
Molecular FormulaC11H14N6O6S2
Molecular Weight390.40 g/mol
Exact Mass390.04
IUPAC Name4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
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)/b13-6-
InChIKeyKWIDRZBIJZPILV-MLPAPPSSSA-N
XLogP-0.51
TPSA189.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
CID 4682377
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
4-methanehydrazonoylbenzene-1,3-disulfonic acid
CID 88636165
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
4-[(Z)-hydroxyiminomethyl]benzene-1,3-disulfonic acid
CID 172922942
5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171137505
CID 131874611
CID 131874611
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 45039106
4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
CID 166706711
3-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine
CID 3098686

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid (CID 98004951) is 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid is CCc1nnc(N/N=C\c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)n1N.
What is the InChIKey of 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
The InChIKey is KWIDRZBIJZPILV-MLPAPPSSSA-N. 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)/b13-6-.
What are the key properties of 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid?
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid has a molecular weight of 390.40 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 98004951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).