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

C11H14N6O2 — CID 135582981

IUPAC4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)cc(O)c1/C=N/Nc1nnc(C)n1N
InChIInChI=1S/C11H14N6O2/c1-6-3-8(18)4-10(19)9(6)5-13-15-11-16-14-7(2)17(11)12/h3-5,18-19H,12H2,1-2H3,(H,15,16)/b13-5+
InChIKeyJKLUCJKBNYBXTQ-WLRTZDKTSA-N
MW262.27 g/mol
LogP0.47
Rot. Bonds3

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

4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol (PubChem CID 135582981) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol
PubChem CID135582981
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol
SMILESCc1cc(O)cc(O)c1/C=N/Nc1nnc(C)n1N
InChIInChI=1S/C11H14N6O2/c1-6-3-8(18)4-10(19)9(6)5-13-15-11-16-14-7(2)17(11)12/h3-5,18-19H,12H2,1-2H3,(H,15,16)/b13-5+
InChIKeyJKLUCJKBNYBXTQ-WLRTZDKTSA-N
XLogP0.47
TPSA121.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.47
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-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol;dihydrochloride
CID 135810468
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
CID 135829845
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6293419
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol?
The IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol (CID 135582981) is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol?
The canonical SMILES for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol is Cc1cc(O)cc(O)c1/C=N/Nc1nnc(C)n1N.
What is the InChIKey of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol?
The InChIKey is JKLUCJKBNYBXTQ-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-6-3-8(18)4-10(19)9(6)5-13-15-11-16-14-7(2)17(11)12/h3-5,18-19H,12H2,1-2H3,(H,15,16)/b13-5+.
What are the key properties of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol?
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol has a molecular weight of 262.27 g/mol, XLogP of 0.47, 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-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-5-methylbenzene-1,3-diol is sourced from PubChem (CID 135582981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).