methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine

C11H14N4O4S — CID 45048588

IUPACmethyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine
SMILESCOS(=O)(=O)[O-].Cn1c[n+](/N=C\c2ccccc2)cn1
InChIInChI=1S/C10H11N4.CH4O4S/c1-13-9-14(8-12-13)11-7-10-5-3-2-4-6-10;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1/b11-7-;
InChIKeyIIWBMXWHLGOCLJ-AJULUCINSA-M
MW298.32 g/mol
LogP-0.32
Rot. Bonds3

About methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine

methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine (PubChem CID 45048588) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine.

Molecular Properties

Compound Namemethyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine
PubChem CID45048588
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Namemethyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine
SMILESCOS(=O)(=O)[O-].Cn1c[n+](/N=C\c2ccccc2)cn1
InChIInChI=1S/C10H11N4.CH4O4S/c1-13-9-14(8-12-13)11-7-10-5-3-2-4-6-10;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1/b11-7-;
InChIKeyIIWBMXWHLGOCLJ-AJULUCINSA-M
XLogP-0.32
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine?
The IUPAC name of methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine (CID 45048588) is methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine.
What is the SMILES notation for methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine?
The canonical SMILES for methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine is COS(=O)(=O)[O-].Cn1c[n+](/N=C\c2ccccc2)cn1.
What is the InChIKey of methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine?
The InChIKey is IIWBMXWHLGOCLJ-AJULUCINSA-M. The full InChI is InChI=1S/C10H11N4.CH4O4S/c1-13-9-14(8-12-13)11-7-10-5-3-2-4-6-10;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1/b11-7-;.
What are the key properties of methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine?
methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine has a molecular weight of 298.32 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine is sourced from PubChem (CID 45048588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).