3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one

C13H15N3O — CID 116691858

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one
SMILESCc1nc(C)n(CCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H15N3O/c1-10-14-11(2)16(15-10)9-8-13(17)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyUGPHMMDDDKVNIC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.17
Rot. Bonds4

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one (PubChem CID 116691858) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one
PubChem CID116691858
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one
SMILESCc1nc(C)n(CCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H15N3O/c1-10-14-11(2)16(15-10)9-8-13(17)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyUGPHMMDDDKVNIC-UHFFFAOYSA-N
XLogP2.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one (CID 116691858) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one is Cc1nc(C)n(CCC(=O)c2ccccc2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one?
The InChIKey is UGPHMMDDDKVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-14-11(2)16(15-10)9-8-13(17)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 116691858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).