methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate

C13H12N6O3 — CID 82202834

IUPACmethyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2nc(-c3ccccc3)no2)c1N
InChIInChI=1S/C13H12N6O3/c1-21-9(20)7-19-11(14)10(16-18-19)13-15-12(17-22-13)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3
InChIKeyAHLFKSJRXZUUPR-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate

methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate (PubChem CID 82202834) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate
PubChem CID82202834
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc(-c2nc(-c3ccccc3)no2)c1N
InChIInChI=1S/C13H12N6O3/c1-21-9(20)7-19-11(14)10(16-18-19)13-15-12(17-22-13)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3
InChIKeyAHLFKSJRXZUUPR-UHFFFAOYSA-N
XLogP0.75
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]-N-phenylacetamide
CID 15988295
3-benzyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 94943137
3-(2-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904364
3-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]propan-1-ol
CID 82211677
methyl 2-[5-(4-methoxybenzoyl)-4-phenyltriazol-1-yl]acetate
CID 126087414
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine
CID 94944820
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
3-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 82207947
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 50838187
2-[5-amino-3-methylsulfanyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 50760774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate (CID 82202834) is methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate is COC(=O)Cn1nnc(-c2nc(-c3ccccc3)no2)c1N.
What is the InChIKey of methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate?
The InChIKey is AHLFKSJRXZUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c1-21-9(20)7-19-11(14)10(16-18-19)13-15-12(17-22-13)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3.
What are the key properties of methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate?
methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate has a molecular weight of 300.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]acetate is sourced from PubChem (CID 82202834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).