ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate

C7H10N4O2 — CID 165343104

IUPACethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate
SMILESCCOC=Nc1nnn(C)c1C=O
InChIInChI=1S/C7H10N4O2/c1-3-13-5-8-7-6(4-12)11(2)10-9-7/h4-5H,3H2,1-2H3
InChIKeyLRUHIMDFIQOIPP-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.32
Rot. Bonds4

About ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate

ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate (PubChem CID 165343104) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate.

Molecular Properties

Compound Nameethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate
PubChem CID165343104
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Nameethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate
SMILESCCOC=Nc1nnn(C)c1C=O
InChIInChI=1S/C7H10N4O2/c1-3-13-5-8-7-6(4-12)11(2)10-9-7/h4-5H,3H2,1-2H3
InChIKeyLRUHIMDFIQOIPP-UHFFFAOYSA-N
XLogP0.32
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate?
The IUPAC name of ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate (CID 165343104) is ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate.
What is the SMILES notation for ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate?
The canonical SMILES for ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate is CCOC=Nc1nnn(C)c1C=O.
What is the InChIKey of ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate?
The InChIKey is LRUHIMDFIQOIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-3-13-5-8-7-6(4-12)11(2)10-9-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate?
ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate has a molecular weight of 182.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-formyl-1-methyltriazol-4-yl)methanimidate is sourced from PubChem (CID 165343104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).