3-[[3-(3-methyl-5-sulfanyl-1,2,3-triazol-4-yl)phenyl]carbamoylamino]propylphosphonic acid

Systemtic Name: 3-[[3-(3-methyl-5-sulfanyl-1,2,3-triazol-4-yl)phenyl]carbamoylamino]propylphosphonic acid Openeye Name: 3-[[3-(3-methyl-5-sulfanyl-triazol-4-yl)phenyl]carbamoylamino]propylphosphonic acid CAS Name: 3-[[[3-(5-mercapto-3-methyl-4-triazolyl)anilino]-oxomethyl]amino]propylphosphonic acid IUPAC Name: 3-[[3-(3-methyl-5-sulfanyltriazol-4-yl)phenyl]carbamoylamino]propylphosphonic acid Traditional Name: 3-[[3-(5-mercapto-3-methyl-triazol-4-yl)phenyl]carbamoylamino]propylphosphonic acid Formula: C13H18N5O4PS MolecularWeight: 371.351881

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(N=N1)S)C2=CC(=CC=C2)NC(=O)NCCCP(=O)(O)O

Isomeric SMILES

CN1C(=C(N=N1)S)C2=CC(=CC=C2)NC(=O)NCCCP(=O)(O)O

InChI

InChI=1S/C13H18N5O4PS/c1-18-11(12(24)16-17-18)9-4-2-5-10(8-9)15-13(19)14-6-3-7-23(20,21)22/h2,4-5,8,24H,3,6-7H2,1H3,(H2,14,15,19)(H2,20,21,22)