1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one

C11H14N6O2 — CID 110487326

IUPAC1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one
SMILESCCOc1ncc(CCC(=O)n2cnc(N)n2)cn1
InChIInChI=1S/C11H14N6O2/c1-2-19-11-13-5-8(6-14-11)3-4-9(18)17-7-15-10(12)16-17/h5-7H,2-4H2,1H3,(H2,12,16)
InChIKeyMTNJPACWHJLOSV-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.32
Rot. Bonds5

About 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one

1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one (PubChem CID 110487326) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one
PubChem CID110487326
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one
SMILESCCOc1ncc(CCC(=O)n2cnc(N)n2)cn1
InChIInChI=1S/C11H14N6O2/c1-2-19-11-13-5-8(6-14-11)3-4-9(18)17-7-15-10(12)16-17/h5-7H,2-4H2,1H3,(H2,12,16)
InChIKeyMTNJPACWHJLOSV-UHFFFAOYSA-N
XLogP0.32
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one?
The IUPAC name of 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one (CID 110487326) is 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one is CCOc1ncc(CCC(=O)n2cnc(N)n2)cn1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one?
The InChIKey is MTNJPACWHJLOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-2-19-11-13-5-8(6-14-11)3-4-9(18)17-7-15-10(12)16-17/h5-7H,2-4H2,1H3,(H2,12,16).
What are the key properties of 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one?
1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one has a molecular weight of 262.27 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-1-yl)-3-(2-ethoxypyrimidin-5-yl)propan-1-one is sourced from PubChem (CID 110487326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).