methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C16H20ClN3O3 — CID 58012025

IUPACmethyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(C)(C)C)c1=O
InChIInChI=1S/C16H20ClN3O3/c1-16(2,3)10-19-14(11-5-7-12(17)8-6-11)18-20(15(19)22)9-13(21)23-4/h5-8H,9-10H2,1-4H3
InChIKeyJHBXWMMJEIWZNI-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 58012025) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID58012025
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(C)(C)C)c1=O
InChIInChI=1S/C16H20ClN3O3/c1-16(2,3)10-19-14(11-5-7-12(17)8-6-11)18-20(15(19)22)9-13(21)23-4/h5-8H,9-10H2,1-4H3
InChIKeyJHBXWMMJEIWZNI-UHFFFAOYSA-N
XLogP2.58
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 58012025) is methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(C)(C)C)c1=O.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is JHBXWMMJEIWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-16(2,3)10-19-14(11-5-7-12(17)8-6-11)18-20(15(19)22)9-13(21)23-4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 337.81 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58012025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).