1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one

C6H9N3O — CID 14978328

IUPAC1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCC(=O)c1ncnn1C
InChIInChI=1S/C6H9N3O/c1-3-5(10)6-7-4-8-9(6)2/h4H,3H2,1-2H3
InChIKeyWYIBEJSJURTLIG-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.41
Rot. Bonds2

About 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one

1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 14978328) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID14978328
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCCC(=O)c1ncnn1C
InChIInChI=1S/C6H9N3O/c1-3-5(10)6-7-4-8-9(6)2/h4H,3H2,1-2H3
InChIKeyWYIBEJSJURTLIG-UHFFFAOYSA-N
XLogP0.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 14978328) is 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one is CCC(=O)c1ncnn1C.
What is the InChIKey of 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is WYIBEJSJURTLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-3-5(10)6-7-4-8-9(6)2/h4H,3H2,1-2H3.
What are the key properties of 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 139.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 14978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).