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

C12H22N4O2 — CID 61308712

IUPAC2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCC(CC)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H22N4O2/c1-3-5-6-10(4-2)8-18-11(17)7-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15)
InChIKeySHZUVHLFPFQZFX-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.62
Rot. Bonds8

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

2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308712) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308712
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCC(CC)COC(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H22N4O2/c1-3-5-6-10(4-2)8-18-11(17)7-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15)
InChIKeySHZUVHLFPFQZFX-UHFFFAOYSA-N
XLogP1.62
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308712) is 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCC(CC)COC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is SHZUVHLFPFQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-5-6-10(4-2)8-18-11(17)7-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15).
What are the key properties of 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 254.33 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).