3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one

C14H17N3O — CID 13210052

IUPAC3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(Cc1ccccc1)C(=O)Cn1cncn1
InChIInChI=1S/C14H17N3O/c1-14(2,8-12-6-4-3-5-7-12)13(18)9-17-11-15-10-16-17/h3-7,10-11H,8-9H2,1-2H3
InChIKeyXPKKSNIEXSYZMO-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.12
Rot. Bonds5

About 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one

3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 13210052) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID13210052
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(Cc1ccccc1)C(=O)Cn1cncn1
InChIInChI=1S/C14H17N3O/c1-14(2,8-12-6-4-3-5-7-12)13(18)9-17-11-15-10-16-17/h3-7,10-11H,8-9H2,1-2H3
InChIKeyXPKKSNIEXSYZMO-UHFFFAOYSA-N
XLogP2.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 13210052) is 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(Cc1ccccc1)C(=O)Cn1cncn1.
What is the InChIKey of 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is XPKKSNIEXSYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2,8-12-6-4-3-5-7-12)13(18)9-17-11-15-10-16-17/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 13210052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).