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

C10H11ClN4O6 — CID 139178135

IUPAC2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
SMILESCOc1cc(/C=N/[n+]2cn[nH]c2)ccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H10N4O2.ClHO4/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14;2-1(3,4)5/h2-7H,1H3,(H,13,15);(H,2,3,4,5)
InChIKeyQAJPBCXTRYPZGC-UHFFFAOYSA-N
MW318.67 g/mol
LogP-4.46
Rot. Bonds3

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

2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate (PubChem CID 139178135) has the molecular formula C10H11ClN4O6 and a molecular weight of 318.67 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate.

Molecular Properties

Compound Name2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
PubChem CID139178135
Molecular FormulaC10H11ClN4O6
Molecular Weight318.67 g/mol
Exact Mass318.04
IUPAC Name2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate
SMILESCOc1cc(/C=N/[n+]2cn[nH]c2)ccc1O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H10N4O2.ClHO4/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14;2-1(3,4)5/h2-7H,1H3,(H,13,15);(H,2,3,4,5)
InChIKeyQAJPBCXTRYPZGC-UHFFFAOYSA-N
XLogP-4.46
TPSA166.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.67
LogP ≤ 5-4.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The IUPAC name of 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate (CID 139178135) is 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate.
What is the SMILES notation for 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The canonical SMILES for 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate is COc1cc(/C=N/[n+]2cn[nH]c2)ccc1O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
The InChIKey is QAJPBCXTRYPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.ClHO4/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14;2-1(3,4)5/h2-7H,1H3,(H,13,15);(H,2,3,4,5).
What are the key properties of 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate?
2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate has a molecular weight of 318.67 g/mol, XLogP of -4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-1H-1,2,4-triazol-4-ium-4-yliminomethyl]phenol perchlorate is sourced from PubChem (CID 139178135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).