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

C5H7N3O — CID 119096452

IUPAC1-(4-methyltriazol-1-yl)ethanone
SMILESCC(=O)n1cc(C)nn1
InChIInChI=1S/C5H7N3O/c1-4-3-8(5(2)9)7-6-4/h3H,1-2H3
InChIKeyOEDHPCONVDAPNX-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.25
Rot. Bonds

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

1-(4-methyltriazol-1-yl)ethanone (PubChem CID 119096452) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(4-methyltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyltriazol-1-yl)ethanone
PubChem CID119096452
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(4-methyltriazol-1-yl)ethanone
SMILESCC(=O)n1cc(C)nn1
InChIInChI=1S/C5H7N3O/c1-4-3-8(5(2)9)7-6-4/h3H,1-2H3
InChIKeyOEDHPCONVDAPNX-UHFFFAOYSA-N
XLogP0.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyltriazol-1-yl)ethanone?
The IUPAC name of 1-(4-methyltriazol-1-yl)ethanone (CID 119096452) is 1-(4-methyltriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methyltriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methyltriazol-1-yl)ethanone is CC(=O)n1cc(C)nn1.
What is the InChIKey of 1-(4-methyltriazol-1-yl)ethanone?
The InChIKey is OEDHPCONVDAPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-4-3-8(5(2)9)7-6-4/h3H,1-2H3.
What are the key properties of 1-(4-methyltriazol-1-yl)ethanone?
1-(4-methyltriazol-1-yl)ethanone has a molecular weight of 125.13 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyltriazol-1-yl)ethanone is sourced from PubChem (CID 119096452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).