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

C5H7N3O — CID 14978352

IUPAC1-(1-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1ncn(C)n1
InChIInChI=1S/C5H7N3O/c1-4(9)5-6-3-8(2)7-5/h3H,1-2H3
InChIKeyKVMDXWVXQJPFLR-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.02
Rot. Bonds1

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

1-(1-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 14978352) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(1-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID14978352
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(1-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1ncn(C)n1
InChIInChI=1S/C5H7N3O/c1-4(9)5-6-3-8(2)7-5/h3H,1-2H3
InChIKeyKVMDXWVXQJPFLR-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-methyl-1H-1,2,4-triazole-5-carbaldehyde
CID 13624278
1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978342
1-(1H-1,2,4-triazol-1-yl)propan-2-one
CID 12881676
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-methyl-1H-1,2,4-triazole-3-carbaldehyde
CID 15707890
1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
2-bromo-1-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
CID 58204489
2,2,2-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 102392336
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978354
1-propyl-1H-1,2,4-triazole-5-carbaldehyde
CID 72206902

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(1-methyl-1,2,4-triazol-3-yl)ethanone (CID 14978352) is 1-(1-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(1-methyl-1,2,4-triazol-3-yl)ethanone is CC(=O)c1ncn(C)n1.
What is the InChIKey of 1-(1-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is KVMDXWVXQJPFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4(9)5-6-3-8(2)7-5/h3H,1-2H3.
What are the key properties of 1-(1-methyl-1,2,4-triazol-3-yl)ethanone?
1-(1-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-(1-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 14978352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).