4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate

C9H9ClN4O5 — CID 139203523

IUPAC4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
SMILESOc1ccc(/C=N/[n+]2cn[nH]c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H8N4O.ClHO4/c14-9-3-1-8(2-4-9)5-12-13-6-10-11-7-13;2-1(3,4)5/h1-7H,(H,12,14);(H,2,3,4,5)
InChIKeySTWOCOBJXSGVEU-UHFFFAOYSA-N
MW288.65 g/mol
LogP-4.47
Rot. Bonds2

About 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate

4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate (PubChem CID 139203523) has the molecular formula C9H9ClN4O5 and a molecular weight of 288.65 g/mol. Its IUPAC name is 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate.

Molecular Properties

Compound Name4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
PubChem CID139203523
Molecular FormulaC9H9ClN4O5
Molecular Weight288.65 g/mol
Exact Mass288.03
IUPAC Name4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
SMILESOc1ccc(/C=N/[n+]2cn[nH]c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H8N4O.ClHO4/c14-9-3-1-8(2-4-9)5-12-13-6-10-11-7-13;2-1(3,4)5/h1-7H,(H,12,14);(H,2,3,4,5)
InChIKeySTWOCOBJXSGVEU-UHFFFAOYSA-N
XLogP-4.47
TPSA157.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.65
LogP ≤ 5-4.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxybenzylideneamino)-4H-1,2,4-triazole
CID 135478834
4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenol
CID 135400472
4-[(E)-(1H-1,2,4-triazol-1-ylimino)methyl]benzene-1,2-diol
CID 135684986
2-[(E)-(1H-1,2,4-Triazol-5-ylimino)methyl]phenol
CID 135408690
4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzene-1,3-diol
CID 135400284
4-(((4H-1,2,4-Triazol-4-yl)imino)methyl)benzene-1,2-diol
CID 135549934
3-[(4h-1,2,4-Triazol-4-ylimino)methyl]phenol
CID 5332320
2-{[(1H-1,2,4-triazol-5-yl)imino]methyl}phenol
CID 246394
(E)-2-(((1H-1,2,4-triazol-3-yl)imino)methyl)-6-allylphenol
CID 135449552
4-[(1E)-N-(4H-1,2,4-triazol-1-ium-4-yl)ethanimidoyl]phenolate
CID 135630246
2-{[(4H-1,2,4-triazol-4-yl)imino]methyl}phenol
CID 97411
3,4-dihydroxybenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone
CID 135678842

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The IUPAC name of 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate (CID 139203523) is 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate.
What is the SMILES notation for 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The canonical SMILES for 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate is Oc1ccc(/C=N/[n+]2cn[nH]c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The InChIKey is STWOCOBJXSGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O.ClHO4/c14-9-3-1-8(2-4-9)5-12-13-6-10-11-7-13;2-1(3,4)5/h1-7H,(H,12,14);(H,2,3,4,5).
What are the key properties of 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate has a molecular weight of 288.65 g/mol, XLogP of -4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate is sourced from PubChem (CID 139203523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).