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

C10H14Cl2N6O2 — CID 135810468

IUPAC4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
SMILESCc1cc(O)cc(O)c1/C=N/Nc1nncn1N.Cl.Cl
InChIInChI=1S/C10H12N6O2.2ClH/c1-6-2-7(17)3-9(18)8(6)4-12-14-10-15-13-5-16(10)11;;/h2-5,17-18H,11H2,1H3,(H,14,15);2*1H/b12-4+;;
InChIKeyXYCWGZGQBPBVCU-NOZHJXJUSA-N
MW321.17 g/mol
LogP1.00
Rot. Bonds3

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

4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride (PubChem CID 135810468) has the molecular formula C10H14Cl2N6O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
PubChem CID135810468
Molecular FormulaC10H14Cl2N6O2
Molecular Weight321.17 g/mol
Exact Mass320.06
IUPAC Name4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
SMILESCc1cc(O)cc(O)c1/C=N/Nc1nncn1N.Cl.Cl
InChIInChI=1S/C10H12N6O2.2ClH/c1-6-2-7(17)3-9(18)8(6)4-12-14-10-15-13-5-16(10)11;;/h2-5,17-18H,11H2,1H3,(H,14,15);2*1H/b12-4+;;
InChIKeyXYCWGZGQBPBVCU-NOZHJXJUSA-N
XLogP1.00
TPSA121.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol
CID 135582981
3-N-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 70617041
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
3-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 137153076
2-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 3318955
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
3-N-[(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 24762015
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
3-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 54609584
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride?
The IUPAC name of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride (CID 135810468) is 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride?
The canonical SMILES for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride is Cc1cc(O)cc(O)c1/C=N/Nc1nncn1N.Cl.Cl.
What is the InChIKey of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride?
The InChIKey is XYCWGZGQBPBVCU-NOZHJXJUSA-N. The full InChI is InChI=1S/C10H12N6O2.2ClH/c1-6-2-7(17)3-9(18)8(6)4-12-14-10-15-13-5-16(10)11;;/h2-5,17-18H,11H2,1H3,(H,14,15);2*1H/b12-4+;;.
What are the key properties of 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride?
4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride has a molecular weight of 321.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 135810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).