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

C5H7N3O — CID 14978354

IUPAC1-(4-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1nncn1C
InChIInChI=1S/C5H7N3O/c1-4(9)5-7-6-3-8(5)2/h3H,1-2H3
InChIKeyPCPJVVIQUZWMED-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.02
Rot. Bonds1

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

1-(4-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 14978354) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(4-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID14978354
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(4-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1nncn1C
InChIInChI=1S/C5H7N3O/c1-4(9)5-7-6-3-8(5)2/h3H,1-2H3
InChIKeyPCPJVVIQUZWMED-UHFFFAOYSA-N
XLogP0.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978342
1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone
CID 13568517
1-(1-Methyl-1H-1,2,4-triazol-5-yl)propan-1-one
CID 14978328
1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethanone
CID 14978338
1-(1-methyl-1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978352
4-methyl-4H-1,2,4-triazole-3-carbaldehyde
CID 15707895
1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
2,2,2-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 102392336
1-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-one
CID 117949446
1-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethanone
CID 124109029
1-(1-Fluoro-1,2,4-triazol-3-yl)ethanone
CID 143095266
1-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]ethanone
CID 177776926

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)ethanone (CID 14978354) is 1-(4-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-methyl-1,2,4-triazol-3-yl)ethanone is CC(=O)c1nncn1C.
What is the InChIKey of 1-(4-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is PCPJVVIQUZWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4(9)5-7-6-3-8(5)2/h3H,1-2H3.
What are the key properties of 1-(4-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 125.13 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 14978354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).