3-[(7-chloranyl-1,3-benzodioxol-5-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

Systemtic Name: 3-[(7-chloranyl-1,3-benzodioxol-5-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Openeye Name: 3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole CAS Name: 3-[(7-chloro-1,3-benzodioxol-5-yl)methylthio]-4-phenyl-5-(1-pyrrolidinylmethyl)-1,2,4-triazole IUPAC Name: 3-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole Traditional Name: 3-[(7-chloro-1,3-benzodioxol-5-yl)methylthio]-4-phenyl-5-(pyrrolidinomethyl)-1,2,4-triazole Formula: C21H21ClN4O2S MolecularWeight: 428.93504

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC5=C(C(=C4)Cl)OCO5

Isomeric SMILES

C1CCN(C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC5=C(C(=C4)Cl)OCO5

InChI

InChI=1S/C21H21ClN4O2S/c22-17-10-15(11-18-20(17)28-14-27-18)13-29-21-24-23-19(12-25-8-4-5-9-25)26(21)16-6-2-1-3-7-16/h1-3,6-7,10-11H,4-5,8-9,12-14H2