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

C7H9N3O2 — CID 175119262

IUPAC1,3,5-triazin-2-yl butanoate
SMILESCCCC(=O)Oc1ncncn1
InChIInChI=1S/C7H9N3O2/c1-2-3-6(11)12-7-9-4-8-5-10-7/h4-5H,2-3H2,1H3
InChIKeyQLBVHXFVBAONLT-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.58
Rot. Bonds3

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

1,3,5-triazin-2-yl butanoate (PubChem CID 175119262) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl butanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl butanoate
PubChem CID175119262
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name1,3,5-triazin-2-yl butanoate
SMILESCCCC(=O)Oc1ncncn1
InChIInChI=1S/C7H9N3O2/c1-2-3-6(11)12-7-9-4-8-5-10-7/h4-5H,2-3H2,1H3
InChIKeyQLBVHXFVBAONLT-UHFFFAOYSA-N
XLogP0.58
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,5-Triazin-2-yl acetate
CID 18676248
1-Methyl-1,3,5-triazin-1-ium acetate
CID 22998712
1,3,5-Triazin-2-yl 3-oxobutanoate
CID 56982320
(4-Chloro-1,3,5-triazin-2-yl) propanoate
CID 141163855
1,3,5-Triazin-2-yl 2,2-dimethylbutanoate
CID 155639532
Butanoic acid;1,3,5-triazine
CID 162067736
1,3,5-Triazin-2-yl 2-methylbutanoate
CID 162483596
Propanoic acid;1,3,5-triazine
CID 163846702
Sodium;hydride;1,3,5-triazin-2-yl hexanoate
CID 174730928
1,3,5-Triazin-2-yl hexanoate
CID 174730929
Copper;1,3,5-triazin-2-yl propanoate
CID 174784451
1,3,5-Triazin-2-yl 2-methylpropanoate
CID 175118874

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl butanoate?
The IUPAC name of 1,3,5-triazin-2-yl butanoate (CID 175119262) is 1,3,5-triazin-2-yl butanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl butanoate?
The canonical SMILES for 1,3,5-triazin-2-yl butanoate is CCCC(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl butanoate?
The InChIKey is QLBVHXFVBAONLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-2-3-6(11)12-7-9-4-8-5-10-7/h4-5H,2-3H2,1H3.
What are the key properties of 1,3,5-triazin-2-yl butanoate?
1,3,5-triazin-2-yl butanoate has a molecular weight of 167.17 g/mol, XLogP of 0.58, 3 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 butanoate is sourced from PubChem (CID 175119262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).