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

C10H10N4O2 — CID 135421763

IUPAC2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2)ccc1O
InChIInChI=1S/C10H10N4O2/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14/h2-7,15H,1H3/b13-5+
InChIKeyQRSNJXWHSDMEHC-WLRTZDKTSA-N
MW218.22 g/mol
LogP0.87
Rot. Bonds3

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

2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135421763) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135421763
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESCOc1cc(/C=N/n2cnnc2)ccc1O
InChIInChI=1S/C10H10N4O2/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14/h2-7,15H,1H3/b13-5+
InChIKeyQRSNJXWHSDMEHC-WLRTZDKTSA-N
XLogP0.87
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135421763) is 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is COc1cc(/C=N/n2cnnc2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is QRSNJXWHSDMEHC-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-10-4-8(2-3-9(10)15)5-13-14-6-11-12-7-14/h2-7,15H,1H3/b13-5+.
What are the key properties of 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 218.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135421763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).