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 | |
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Formal Charge | 0 |
Atom Count | 38 |
Chiral Atom Count | 0 |
Bond Count | 40 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | 2-((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 |
Formula | C14 H16 Cl N5 O S |
Molecular Weight | 337.828 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3 |
Canonical SMILES | CACTVS | 3.385 | Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3 |
InChI | InChI | 1.06 | 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) |
InChIKey | InChI | 1.06 | RMTODJAENUIFJI-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 9290078 |