1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C5H7N3O — CID 82376272

IUPAC1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1n[nH]c(C)n1
InChIInChI=1S/C5H7N3O/c1-3(9)5-6-4(2)7-8-5/h1-2H3,(H,6,7,8)
InChIKeyHRSUGPPVLWAVET-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.32
Rot. Bonds1

About 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 82376272) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID82376272
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1n[nH]c(C)n1
InChIInChI=1S/C5H7N3O/c1-3(9)5-6-4(2)7-8-5/h1-2H3,(H,6,7,8)
InChIKeyHRSUGPPVLWAVET-UHFFFAOYSA-N
XLogP0.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 82376272) is 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is CC(=O)c1n[nH]c(C)n1.
What is the InChIKey of 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is HRSUGPPVLWAVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-3(9)5-6-4(2)7-8-5/h1-2H3,(H,6,7,8).
What are the key properties of 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 125.13 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 82376272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).