3,3-dimethyl-1-(triazol-1-yl)butan-2-one

C8H13N3O — CID 19813968

IUPAC3,3-dimethyl-1-(triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)Cn1ccnn1
InChIInChI=1S/C8H13N3O/c1-8(2,3)7(12)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyBTYNSPPEJPMFOM-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.89
Rot. Bonds2

About 3,3-dimethyl-1-(triazol-1-yl)butan-2-one

3,3-dimethyl-1-(triazol-1-yl)butan-2-one (PubChem CID 19813968) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3,3-dimethyl-1-(triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(triazol-1-yl)butan-2-one
PubChem CID19813968
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3,3-dimethyl-1-(triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)Cn1ccnn1
InChIInChI=1S/C8H13N3O/c1-8(2,3)7(12)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3
InChIKeyBTYNSPPEJPMFOM-UHFFFAOYSA-N
XLogP0.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(triazol-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(triazol-1-yl)butan-2-one (CID 19813968) is 3,3-dimethyl-1-(triazol-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(triazol-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(triazol-1-yl)butan-2-one is CC(C)(C)C(=O)Cn1ccnn1.
What is the InChIKey of 3,3-dimethyl-1-(triazol-1-yl)butan-2-one?
The InChIKey is BTYNSPPEJPMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8(2,3)7(12)6-11-5-4-9-10-11/h4-5H,6H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(triazol-1-yl)butan-2-one?
3,3-dimethyl-1-(triazol-1-yl)butan-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(triazol-1-yl)butan-2-one is sourced from PubChem (CID 19813968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).