1,3,5-triazin-2-yl 2-methanimidoylbutanoate

C8H10N4O2 — CID 174589422

IUPAC1,3,5-triazin-2-yl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)Oc1ncncn1
InChIInChI=1S/C8H10N4O2/c1-2-6(3-9)7(13)14-8-11-4-10-5-12-8/h3-6,9H,2H2,1H3/b9-3+
InChIKeyMAMHUGOCOOPSIP-YCRREMRBSA-N
MW194.19 g/mol
LogP0.45
Rot. Bonds4

About 1,3,5-triazin-2-yl 2-methanimidoylbutanoate

1,3,5-triazin-2-yl 2-methanimidoylbutanoate (PubChem CID 174589422) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-methanimidoylbutanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-methanimidoylbutanoate
PubChem CID174589422
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name1,3,5-triazin-2-yl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)Oc1ncncn1
InChIInChI=1S/C8H10N4O2/c1-2-6(3-9)7(13)14-8-11-4-10-5-12-8/h3-6,9H,2H2,1H3/b9-3+
InChIKeyMAMHUGOCOOPSIP-YCRREMRBSA-N
XLogP0.45
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-methanimidoylbutanoate?
The IUPAC name of 1,3,5-triazin-2-yl 2-methanimidoylbutanoate (CID 174589422) is 1,3,5-triazin-2-yl 2-methanimidoylbutanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-methanimidoylbutanoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-methanimidoylbutanoate?
The InChIKey is MAMHUGOCOOPSIP-YCRREMRBSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-2-6(3-9)7(13)14-8-11-4-10-5-12-8/h3-6,9H,2H2,1H3/b9-3+.
What are the key properties of 1,3,5-triazin-2-yl 2-methanimidoylbutanoate?
1,3,5-triazin-2-yl 2-methanimidoylbutanoate has a molecular weight of 194.19 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 2-methanimidoylbutanoate is sourced from PubChem (CID 174589422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).