[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate

C6H8N4O2 — CID 87078643

IUPAC[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cn(C)nn1
InChIInChI=1S/C6H8N4O2/c1-5(11)12-7-3-6-4-10(2)9-8-6/h3-4H,1-2H3/b7-3+
InChIKeyFESKHVRSYANSHS-XVNBXDOJSA-N
MW168.16 g/mol
LogP-0.29
Rot. Bonds2

About [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate

[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate (PubChem CID 87078643) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate
PubChem CID87078643
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cn(C)nn1
InChIInChI=1S/C6H8N4O2/c1-5(11)12-7-3-6-4-10(2)9-8-6/h3-4H,1-2H3/b7-3+
InChIKeyFESKHVRSYANSHS-XVNBXDOJSA-N
XLogP-0.29
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate?
The IUPAC name of [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate (CID 87078643) is [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate?
The canonical SMILES for [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate is CC(=O)O/N=C/c1cn(C)nn1.
What is the InChIKey of [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate?
The InChIKey is FESKHVRSYANSHS-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-5(11)12-7-3-6-4-10(2)9-8-6/h3-4H,1-2H3/b7-3+.
What are the key properties of [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate?
[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate has a molecular weight of 168.16 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-methyltriazol-4-yl)methylideneamino] acetate is sourced from PubChem (CID 87078643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).