1-(1-tert-butyltriazol-4-yl)ethanone

C8H13N3O — CID 13399239

IUPAC1-(1-tert-butyltriazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C8H13N3O/c1-6(12)7-5-11(10-9-7)8(2,3)4/h5H,1-4H3
InChIKeySYAYAYOPDSNOCA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.24
Rot. Bonds1

About 1-(1-tert-butyltriazol-4-yl)ethanone

1-(1-tert-butyltriazol-4-yl)ethanone (PubChem CID 13399239) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-tert-butyltriazol-4-yl)ethanone
PubChem CID13399239
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(1-tert-butyltriazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C8H13N3O/c1-6(12)7-5-11(10-9-7)8(2,3)4/h5H,1-4H3
InChIKeySYAYAYOPDSNOCA-UHFFFAOYSA-N
XLogP1.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1-tert-butyltriazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)ethanone?
The IUPAC name of 1-(1-tert-butyltriazol-4-yl)ethanone (CID 13399239) is 1-(1-tert-butyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)ethanone is CC(=O)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)ethanone?
The InChIKey is SYAYAYOPDSNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(12)7-5-11(10-9-7)8(2,3)4/h5H,1-4H3.
What are the key properties of 1-(1-tert-butyltriazol-4-yl)ethanone?
1-(1-tert-butyltriazol-4-yl)ethanone has a molecular weight of 167.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltriazol-4-yl)ethanone is sourced from PubChem (CID 13399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).