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

C9H13N3O2 — CID 155639532

IUPAC1,3,5-triazin-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ncncn1
InChIInChI=1S/C9H13N3O2/c1-4-9(2,3)7(13)14-8-11-5-10-6-12-8/h5-6H,4H2,1-3H3
InChIKeyDORLACNICFNUPS-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.21
Rot. Bonds3

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

1,3,5-triazin-2-yl 2,2-dimethylbutanoate (PubChem CID 155639532) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2,2-dimethylbutanoate
PubChem CID155639532
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1,3,5-triazin-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ncncn1
InChIInChI=1S/C9H13N3O2/c1-4-9(2,3)7(13)14-8-11-5-10-6-12-8/h5-6H,4H2,1-3H3
InChIKeyDORLACNICFNUPS-UHFFFAOYSA-N
XLogP1.21
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,5-Triazin-2-yl 2-methylbutanoate
CID 162483596
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 propanoate
CID 153804795

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1,3,5-triazin-2-yl 2,2-dimethylbutanoate (CID 155639532) is 1,3,5-triazin-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 2,2-dimethylbutanoate?
The InChIKey is DORLACNICFNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-9(2,3)7(13)14-8-11-5-10-6-12-8/h5-6H,4H2,1-3H3.
What are the key properties of 1,3,5-triazin-2-yl 2,2-dimethylbutanoate?
1,3,5-triazin-2-yl 2,2-dimethylbutanoate has a molecular weight of 195.22 g/mol, XLogP of 1.21, 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 2,2-dimethylbutanoate is sourced from PubChem (CID 155639532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).