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

C8H11N3O2 — CID 162483596

IUPAC1,3,5-triazin-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ncncn1
InChIInChI=1S/C8H11N3O2/c1-3-6(2)7(12)13-8-10-4-9-5-11-8/h4-6H,3H2,1-2H3
InChIKeyLPYXYLNULAOMCQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.82
Rot. Bonds3

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

1,3,5-triazin-2-yl 2-methylbutanoate (PubChem CID 162483596) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-methylbutanoate
PubChem CID162483596
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name1,3,5-triazin-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ncncn1
InChIInChI=1S/C8H11N3O2/c1-3-6(2)7(12)13-8-10-4-9-5-11-8/h4-6H,3H2,1-2H3
InChIKeyLPYXYLNULAOMCQ-UHFFFAOYSA-N
XLogP0.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3,5-triazin-2-yl 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-Triazin-2-yl 2,2-dimethylbutanoate
CID 155639532
Butanoic acid;1,3,5-triazine
CID 162067736
(4,6-Diamino-1,3,5-triazin-2-yl) 2-methylbutanoate
CID 164728717
1,3,5-Triazin-2-yl 2-methanimidoylbutanoate
CID 174589422
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
1,3,5-Triazin-2-yl butanoate
CID 175119262
(4,6-Dimethoxy-1,3,5-triazin-2-yl) 2-methylbutanoate
CID 10752599
[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate
CID 16663502
1,3,5-Triazin-2-yl propanoate
CID 153804795

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-methylbutanoate?
The IUPAC name of 1,3,5-triazin-2-yl 2-methylbutanoate (CID 162483596) is 1,3,5-triazin-2-yl 2-methylbutanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-methylbutanoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-methylbutanoate is CCC(C)C(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-methylbutanoate?
The InChIKey is LPYXYLNULAOMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-3-6(2)7(12)13-8-10-4-9-5-11-8/h4-6H,3H2,1-2H3.
What are the key properties of 1,3,5-triazin-2-yl 2-methylbutanoate?
1,3,5-triazin-2-yl 2-methylbutanoate has a molecular weight of 181.19 g/mol, XLogP of 0.82, 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 2-methylbutanoate is sourced from PubChem (CID 162483596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).