4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride

C12H18Cl2N6O2 — CID 136611931

IUPAC4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl.Cl
InChIInChI=1S/C12H16N6O2.2ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;;/h4-7,19H,3,13H2,1-2H3,(H,16,17);2*1H/b14-7+;;
InChIKeySMXOJITVNRLRNO-MOEKMLTRSA-N
MW349.22 g/mol
LogP1.69
Rot. Bonds5

About 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride

4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride (PubChem CID 136611931) has the molecular formula C12H18Cl2N6O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
PubChem CID136611931
Molecular FormulaC12H18Cl2N6O2
Molecular Weight349.22 g/mol
Exact Mass348.09
IUPAC Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl.Cl
InChIInChI=1S/C12H16N6O2.2ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;;/h4-7,19H,3,13H2,1-2H3,(H,16,17);2*1H/b14-7+;;
InChIKeySMXOJITVNRLRNO-MOEKMLTRSA-N
XLogP1.69
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride?
The IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride (CID 136611931) is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride?
The canonical SMILES for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride is CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl.Cl.
What is the InChIKey of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride?
The InChIKey is SMXOJITVNRLRNO-MOEKMLTRSA-N. The full InChI is InChI=1S/C12H16N6O2.2ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;;/h4-7,19H,3,13H2,1-2H3,(H,16,17);2*1H/b14-7+;;.
What are the key properties of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride?
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride has a molecular weight of 349.22 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride is sourced from PubChem (CID 136611931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).