(4-chloro-1,3,5-triazin-2-yl) propanoate

C6H6ClN3O2 — CID 141163855

IUPAC(4-chloro-1,3,5-triazin-2-yl) propanoate
SMILESCCC(=O)Oc1ncnc(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c1-2-4(11)12-6-9-3-8-5(7)10-6/h3H,2H2,1H3
InChIKeyMIPIYKQDVAPIQF-UHFFFAOYSA-N
MW187.59 g/mol
LogP0.84
Rot. Bonds2

About (4-chloro-1,3,5-triazin-2-yl) propanoate

(4-chloro-1,3,5-triazin-2-yl) propanoate (PubChem CID 141163855) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is (4-chloro-1,3,5-triazin-2-yl) propanoate.

Molecular Properties

Compound Name(4-chloro-1,3,5-triazin-2-yl) propanoate
PubChem CID141163855
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name(4-chloro-1,3,5-triazin-2-yl) propanoate
SMILESCCC(=O)Oc1ncnc(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c1-2-4(11)12-6-9-3-8-5(7)10-6/h3H,2H2,1H3
InChIKeyMIPIYKQDVAPIQF-UHFFFAOYSA-N
XLogP0.84
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,5-Triazin-2-yl acetate
CID 18676248
(4-Chloro-1,3,5-triazin-2-yl) 2-oxopropanoate
CID 141065560
(4,6-Dichloro-1,3,5-triazin-2-yl) propanoate
CID 141065562
Acetic acid;1,3,5-triazine
CID 160414656
Propanoic acid;1,3,5-triazine
CID 163846702
Copper;1,3,5-triazin-2-yl propanoate
CID 174784451
1,3,5-Triazin-2-yl 2-methylpropanoate
CID 175118874
1,3,5-Triazin-2-yl butanoate
CID 175119262
1,3,5-Triazin-2-yl 2-chloroacetate
CID 175418847
1,3,5-Triazin-2-yl propanoate
CID 153804795

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3,5-triazin-2-yl) propanoate?
The IUPAC name of (4-chloro-1,3,5-triazin-2-yl) propanoate (CID 141163855) is (4-chloro-1,3,5-triazin-2-yl) propanoate.
What is the SMILES notation for (4-chloro-1,3,5-triazin-2-yl) propanoate?
The canonical SMILES for (4-chloro-1,3,5-triazin-2-yl) propanoate is CCC(=O)Oc1ncnc(Cl)n1.
What is the InChIKey of (4-chloro-1,3,5-triazin-2-yl) propanoate?
The InChIKey is MIPIYKQDVAPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c1-2-4(11)12-6-9-3-8-5(7)10-6/h3H,2H2,1H3.
What are the key properties of (4-chloro-1,3,5-triazin-2-yl) propanoate?
(4-chloro-1,3,5-triazin-2-yl) propanoate has a molecular weight of 187.59 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3,5-triazin-2-yl) propanoate is sourced from PubChem (CID 141163855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).