3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C9H16N4O2 — CID 61310442

IUPAC3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O2/c1-7(2)3-4-15-8(14)5-13-6-11-9(10)12-13/h6-7H,3-5H2,1-2H3,(H2,10,12)
InChIKeyOQHLPWKCASMSBU-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.45
Rot. Bonds5

About 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61310442) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61310442
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O2/c1-7(2)3-4-15-8(14)5-13-6-11-9(10)12-13/h6-7H,3-5H2,1-2H3,(H2,10,12)
InChIKeyOQHLPWKCASMSBU-UHFFFAOYSA-N
XLogP0.45
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61310442) is 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)CCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is OQHLPWKCASMSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-7(2)3-4-15-8(14)5-13-6-11-9(10)12-13/h6-7H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61310442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).