[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate

C8H12N4O3 — CID 54564940

IUPAC[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(N=O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(13)15-8(2,3)7(11-14)12-5-9-4-10-12/h4-5,7H,1-3H3
InChIKeyZTDGAOZEXXIWLZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.88
Rot. Bonds4

About [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate

[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate (PubChem CID 54564940) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate
PubChem CID54564940
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(N=O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(13)15-8(2,3)7(11-14)12-5-9-4-10-12/h4-5,7H,1-3H3
InChIKeyZTDGAOZEXXIWLZ-UHFFFAOYSA-N
XLogP0.88
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate (CID 54564940) is [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate is CC(=O)OC(C)(C)C(N=O)n1cncn1.
What is the InChIKey of [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate?
The InChIKey is ZTDGAOZEXXIWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(13)15-8(2,3)7(11-14)12-5-9-4-10-12/h4-5,7H,1-3H3.
What are the key properties of [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate?
[2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate has a molecular weight of 212.21 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-nitroso-1-(1,2,4-triazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 54564940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).