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

C11H11N3O — CID 3538278

IUPAC1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccccc1
InChIInChI=1S/C11H11N3O/c15-11(10-4-2-1-3-5-10)6-7-14-9-12-8-13-14/h1-5,8-9H,6-7H2
InChIKeyCFXOYNIAUWOYDU-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.55
Rot. Bonds4

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

1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 3538278) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID3538278
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)c1ccccc1
InChIInChI=1S/C11H11N3O/c15-11(10-4-2-1-3-5-10)6-7-14-9-12-8-13-14/h1-5,8-9H,6-7H2
InChIKeyCFXOYNIAUWOYDU-UHFFFAOYSA-N
XLogP1.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 3538278) is 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is CFXOYNIAUWOYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c15-11(10-4-2-1-3-5-10)6-7-14-9-12-8-13-14/h1-5,8-9H,6-7H2.
What are the key properties of 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 201.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 3538278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).