I2W

2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one

Created:2022-02-09
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count40
Aromatic Bond Count11
2D diagram of I2W

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Chemical Component Summary

Name2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1~{H}-1,2,4-triazol-3-ylsulfanyl)ethanone
FormulaC14 H16 Cl N5 O S
Molecular Weight337.828
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3
Canonical SMILESCACTVS3.385 Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3
InChIInChI1.06 InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
InChIKeyInChI1.06 RMTODJAENUIFJI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 9290078