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

C12H13N3O — CID 25141500

IUPAC4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCc1ccccc1)Cn1cncn1
InChIInChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
InChIKeyWVMHBWUDAPTOQF-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.48
Rot. Bonds5

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

4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 25141500) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID25141500
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCc1ccccc1)Cn1cncn1
InChIInChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
InChIKeyWVMHBWUDAPTOQF-UHFFFAOYSA-N
XLogP1.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 25141500) is 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is O=C(CCc1ccccc1)Cn1cncn1.
What is the InChIKey of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is WVMHBWUDAPTOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2.
What are the key properties of 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 215.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 25141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).