(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate

C10H14ClN3O3 — CID 140972027

IUPAC(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate
SMILESCCCCOc1nc(Cl)nc(OC(=O)CC)n1
InChIInChI=1S/C10H14ClN3O3/c1-3-5-6-16-9-12-8(11)13-10(14-9)17-7(15)4-2/h3-6H2,1-2H3
InChIKeyLTDUJJGCERKUCQ-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.02
Rot. Bonds6

About (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate

(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate (PubChem CID 140972027) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate.

Molecular Properties

Compound Name(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate
PubChem CID140972027
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate
SMILESCCCCOc1nc(Cl)nc(OC(=O)CC)n1
InChIInChI=1S/C10H14ClN3O3/c1-3-5-6-16-9-12-8(11)13-10(14-9)17-7(15)4-2/h3-6H2,1-2H3
InChIKeyLTDUJJGCERKUCQ-UHFFFAOYSA-N
XLogP2.02
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dimethoxy-1,3,5-triazin-2-yl 2,2-dimethylpropanoate
CID 14783080
[4,6-Di(propanoyloxy)-1,3,5-triazin-2-yl] propanoate
CID 20363372
2-Chloro-4,6-dipropoxy-1,3,5-triazine
CID 22227779
2,4-Dibutoxy-6-chloro-1,3,5-triazine
CID 22590452
2-Butoxy-4-chloro-6-ethoxy-1,3,5-triazine
CID 62857707
(4,6-Dichloro-1,3,5-triazin-2-yl) propanoate
CID 141065562
(4,6-Dimethoxy-1,3,5-triazin-2-yl) propanoate
CID 147472445
(4,6-Dimethoxy-1,3,5-triazin-2-yl) pentanoate
CID 168908908
(4,6-Dimethoxy-1,3,5-triazin-2-yl) 2-methylbutanoate
CID 10752599
2-Chloro-4-ethoxy-6-propoxy-1,3,5-triazine
CID 62857706
2-Butoxy-4-chloro-6-methoxy-1,3,5-triazine
CID 62859485
2-Butoxy-4-chloro-6-propoxy-1,3,5-triazine
CID 62869273

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate?
The IUPAC name of (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate (CID 140972027) is (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate.
What is the SMILES notation for (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate?
The canonical SMILES for (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate is CCCCOc1nc(Cl)nc(OC(=O)CC)n1.
What is the InChIKey of (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate?
The InChIKey is LTDUJJGCERKUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-3-5-6-16-9-12-8(11)13-10(14-9)17-7(15)4-2/h3-6H2,1-2H3.
What are the key properties of (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate?
(4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate has a molecular weight of 259.69 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-6-chloro-1,3,5-triazin-2-yl) propanoate is sourced from PubChem (CID 140972027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).