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

C11H12N4O — CID 135457669

IUPAC4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3/b12-7+
InChIKeyRLTFLKFAZKEDPK-KPKJPENVSA-N
MW216.24 g/mol
LogP1.48
Rot. Bonds2

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

4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 135457669) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID135457669
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3/b12-7+
InChIKeyRLTFLKFAZKEDPK-KPKJPENVSA-N
XLogP1.48
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
4-Bromo-2-{[(3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl}phenol
CID 135449230
1-{(E)-[(3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135457647
2-Allyl-6-{[(E)-3,5-dimethyl-[1,2,4]triazol-4-ylimino]-methyl}-phenol
CID 135457652
2-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-4,6-diiodophenol
CID 135631972
4-[(1E)-N-(4H-1,2,4-triazol-1-ium-4-yl)ethanimidoyl]phenolate
CID 135630246
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)benzene-1,2-diol
CID 135492312
((4-((4-Hydroxybenzylidene)amino)-5-ME-4H-1,2,4-triazol-3-YL)thio)acetic acid
CID 135558976
2-[[(4-Amino-6-methyl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 2726640
3-[(Z)-[(3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl]phenol
CID 5402139
(Z)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-YL)-1-(4-ethoxyphenyl)methanimine
CID 6290071

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 135457669) is 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is Cc1nnc(C)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is RLTFLKFAZKEDPK-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3/b12-7+.
What are the key properties of 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 216.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135457669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).