4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C21H17FN4O2S2 — CID 110520591

IUPAC4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)ccc1OCc1ccccc1F
InChIInChI=1S/C21H17FN4O2S2/c1-27-18-11-14(8-9-17(18)28-13-15-5-2-3-6-16(15)22)12-23-26-20(24-25-21(26)29)19-7-4-10-30-19/h2-12H,13H2,1H3,(H,25,29)/b23-12-
InChIKeyLQONGCLQDTVBQI-FMCGGJTJSA-N
MW440.53 g/mol
LogP5.28
Rot. Bonds7

About 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110520591) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110520591
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC Name4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)ccc1OCc1ccccc1F
InChIInChI=1S/C21H17FN4O2S2/c1-27-18-11-14(8-9-17(18)28-13-15-5-2-3-6-16(15)22)12-23-26-20(24-25-21(26)29)19-7-4-10-30-19/h2-12H,13H2,1H3,(H,25,29)/b23-12-
InChIKeyLQONGCLQDTVBQI-FMCGGJTJSA-N
XLogP5.28
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520588
3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520215
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126062943
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672189
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519294
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519547
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
3-(3,4-dimethoxyphenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860225
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 110520591) is 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)ccc1OCc1ccccc1F.
What is the InChIKey of 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LQONGCLQDTVBQI-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c1-27-18-11-14(8-9-17(18)28-13-15-5-2-3-6-16(15)22)12-23-26-20(24-25-21(26)29)19-7-4-10-30-19/h2-12H,13H2,1H3,(H,25,29)/b23-12-.
What are the key properties of 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 440.53 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).