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

C5H4ClN3O2 — CID 175418847

IUPAC1,3,5-triazin-2-yl 2-chloroacetate
SMILESO=C(CCl)Oc1ncncn1
InChIInChI=1S/C5H4ClN3O2/c6-1-4(10)11-5-8-2-7-3-9-5/h2-3H,1H2
InChIKeyZTCATYFNEWSXON-UHFFFAOYSA-N
MW173.56 g/mol
LogP0.02
Rot. Bonds2

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

1,3,5-triazin-2-yl 2-chloroacetate (PubChem CID 175418847) has the molecular formula C5H4ClN3O2 and a molecular weight of 173.56 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-chloroacetate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-chloroacetate
PubChem CID175418847
Molecular FormulaC5H4ClN3O2
Molecular Weight173.56 g/mol
Exact Mass173.00
IUPAC Name1,3,5-triazin-2-yl 2-chloroacetate
SMILESO=C(CCl)Oc1ncncn1
InChIInChI=1S/C5H4ClN3O2/c6-1-4(10)11-5-8-2-7-3-9-5/h2-3H,1H2
InChIKeyZTCATYFNEWSXON-UHFFFAOYSA-N
XLogP0.02
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-chloroacetate?
The IUPAC name of 1,3,5-triazin-2-yl 2-chloroacetate (CID 175418847) is 1,3,5-triazin-2-yl 2-chloroacetate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-chloroacetate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-chloroacetate is O=C(CCl)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-chloroacetate?
The InChIKey is ZTCATYFNEWSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O2/c6-1-4(10)11-5-8-2-7-3-9-5/h2-3H,1H2.
What are the key properties of 1,3,5-triazin-2-yl 2-chloroacetate?
1,3,5-triazin-2-yl 2-chloroacetate has a molecular weight of 173.56 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 2-chloroacetate is sourced from PubChem (CID 175418847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).