methyl 5-[(4-tert-butylbenzoyl)amino]-2H-1,2,4-triazole-3-carboxylate   Click here for help

GtoPdb Ligand ID: 6553

Compound class: Synthetic organic
Comment: Factor 12 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 96.97
Molecular weight 302.14
XLogP 3.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1[nH]nc(n1)NC(=O)c1ccc(cc1)C(C)(C)C
Isomeric SMILES COC(=O)c1[nH]nc(n1)NC(=O)c1ccc(cc1)C(C)(C)C
InChI InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
InChI Key LVKKWCOINMSBPK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 5-[(4-tert-butylbenzoyl)amino]-2H-1,2,4-triazole-3-carboxylate
Database Links Click here for help
ChEMBL Ligand CHEMBL1595992
GtoPdb PubChem SID 178103167
PubChem CID 2314952
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