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

C16H21N3O — CID 72881642

IUPAC3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one
SMILESCCCCn1nc(C)nc1CCC(=O)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-12-19-16(17-13(2)18-19)11-10-15(20)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyUONHLHHSZXHVGT-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.20
Rot. Bonds7

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

3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one (PubChem CID 72881642) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one
PubChem CID72881642
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one
SMILESCCCCn1nc(C)nc1CCC(=O)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-12-19-16(17-13(2)18-19)11-10-15(20)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeyUONHLHHSZXHVGT-UHFFFAOYSA-N
XLogP3.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one (CID 72881642) is 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one is CCCCn1nc(C)nc1CCC(=O)c1ccccc1.
What is the InChIKey of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one?
The InChIKey is UONHLHHSZXHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-12-19-16(17-13(2)18-19)11-10-15(20)14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one?
3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 72881642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).