1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone

C12H13ClN4O2 — CID 705688

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)n2cnnc2N)cc(C)c1Cl
InChIInChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)17-6-15-16-12(17)14/h3-4,6H,5H2,1-2H3,(H2,14,16)
InChIKeyYUDAXZQNFQJARN-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.85
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone (PubChem CID 705688) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone
PubChem CID705688
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)n2cnnc2N)cc(C)c1Cl
InChIInChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)17-6-15-16-12(17)14/h3-4,6H,5H2,1-2H3,(H2,14,16)
InChIKeyYUDAXZQNFQJARN-UHFFFAOYSA-N
XLogP1.85
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone (CID 705688) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone is Cc1cc(OCC(=O)n2cnnc2N)cc(C)c1Cl.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The InChIKey is YUDAXZQNFQJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-3-9(4-8(2)11(7)13)19-5-10(18)17-6-15-16-12(17)14/h3-4,6H,5H2,1-2H3,(H2,14,16).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone has a molecular weight of 280.72 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-chloro-3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).