4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol

C11H12N4O2 — CID 135492312

IUPAC4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
SMILESCc1nnc(C)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N4O2/c1-7-13-14-8(2)15(7)12-6-9-3-4-10(16)11(17)5-9/h3-6,16-17H,1-2H3/b12-6+
InChIKeyVKMJSKFTJKXVKU-WUXMJOGZSA-N
MW232.24 g/mol
LogP1.19
Rot. Bonds2

About 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol

4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135492312) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
PubChem CID135492312
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
SMILESCc1nnc(C)n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12N4O2/c1-7-13-14-8(2)15(7)12-6-9-3-4-10(16)11(17)5-9/h3-6,16-17H,1-2H3/b12-6+
InChIKeyVKMJSKFTJKXVKU-WUXMJOGZSA-N
XLogP1.19
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135547284
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
4-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-2,6-dimethoxyphenol
CID 135426053
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
2-hydroxy-3-methoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829862
4-[(3,5-Dimethyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135457669
2-Allyl-6-{[(E)-3,5-dimethyl-[1,2,4]triazol-4-ylimino]-methyl}-phenol
CID 135457652
4-(((4H-1,2,4-Triazol-4-yl)imino)methyl)benzene-1,2-diol
CID 135549934
N-[(1E)-(4-ethoxy-3-methoxyphenyl)methylene]-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 9660131
2-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-4,6-diiodophenol
CID 135631972

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol (CID 135492312) is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol is Cc1nnc(C)n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is VKMJSKFTJKXVKU-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-13-14-8(2)15(7)12-6-9-3-4-10(16)11(17)5-9/h3-6,16-17H,1-2H3/b12-6+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol?
4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 232.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135492312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).