1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one

C13H16N4O — CID 53003435

IUPAC1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(C)c(C)c2)nc1N
InChIInChI=1S/C13H16N4O/c1-4-11(18)17-13(14)15-12(16-17)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H2,14,15,16)
InChIKeyATKNNQCPSOPBJZ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.19
Rot. Bonds2

About 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one

1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 53003435) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID53003435
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(C)c(C)c2)nc1N
InChIInChI=1S/C13H16N4O/c1-4-11(18)17-13(14)15-12(16-17)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H2,14,15,16)
InChIKeyATKNNQCPSOPBJZ-UHFFFAOYSA-N
XLogP2.19
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one (CID 53003435) is 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(C)c(C)c2)nc1N.
What is the InChIKey of 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is ATKNNQCPSOPBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-11(18)17-13(14)15-12(16-17)10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 244.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 53003435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).