1-(2-methyltriazol-4-yl)ethanone

C5H7N3O — CID 90915337

IUPAC1-(2-methyltriazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C)n1
InChIInChI=1S/C5H7N3O/c1-4(9)5-3-6-8(2)7-5/h3H,1-2H3
InChIKeyWJHNNLUQWDZDSP-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.02
Rot. Bonds1

About 1-(2-methyltriazol-4-yl)ethanone

1-(2-methyltriazol-4-yl)ethanone (PubChem CID 90915337) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(2-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyltriazol-4-yl)ethanone
PubChem CID90915337
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(2-methyltriazol-4-yl)ethanone
SMILESCC(=O)c1cnn(C)n1
InChIInChI=1S/C5H7N3O/c1-4(9)5-3-6-8(2)7-5/h3H,1-2H3
InChIKeyWJHNNLUQWDZDSP-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-(1-methyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 10725346
1-(1H-1,2,3-Triazol-4-yl)ethanone
CID 6419108
2-methyl-2H-1,2,3-triazole-4-carbaldehyde
CID 89402065
1-(1-Hydroxytriazol-4-yl)ethanone
CID 5276267
1-(1-Methyl-1H-1,2,3-triazol-5-yl)ethanone
CID 10796745
2-chloro-1-(2-methyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 112756598
2-chloro-1-(2-ethyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 121552354
2-ethyl-2H-1,2,3-triazole-4-carbaldehyde
CID 121552355
2-Fluoro-1-(1-methyl-1H-1,2,3-triazol-5-yl)ethan-1-one
CID 137963961
Ethanone, 2,2,2-trifluoro-1-(1H-1,2,3-triazol-5-yl)-
CID 62580719
1-(1-Hydroxy-1H-1,2,3-triazol-5-yl)ethanone
CID 10772986
Triazolyl vinyl ketone
CID 53799708

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(2-methyltriazol-4-yl)ethanone (CID 90915337) is 1-(2-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(2-methyltriazol-4-yl)ethanone is CC(=O)c1cnn(C)n1.
What is the InChIKey of 1-(2-methyltriazol-4-yl)ethanone?
The InChIKey is WJHNNLUQWDZDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4(9)5-3-6-8(2)7-5/h3H,1-2H3.
What are the key properties of 1-(2-methyltriazol-4-yl)ethanone?
1-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 90915337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).