4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H14ClFN4O2S — CID 5450791

IUPAC4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2cn[nH]c2=S)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN4O2S/c1-24-16-7-11(8-21-23-10-20-22-17(23)26)5-6-15(16)25-9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,22,26)/b21-8-
InChIKeyZQLNBEKCFYUGFM-WNFQYIGGSA-N
MW392.84 g/mol
LogP4.20
Rot. Bonds6

About 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5450791) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5450791
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2cn[nH]c2=S)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN4O2S/c1-24-16-7-11(8-21-23-10-20-22-17(23)26)5-6-15(16)25-9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,22,26)/b21-8-
InChIKeyZQLNBEKCFYUGFM-WNFQYIGGSA-N
XLogP4.20
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7698050
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 40874425
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66542935
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5450791) is 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2cn[nH]c2=S)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZQLNBEKCFYUGFM-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-24-16-7-11(8-21-23-10-20-22-17(23)26)5-6-15(16)25-9-12-13(18)3-2-4-14(12)19/h2-8,10H,9H2,1H3,(H,22,26)/b21-8-.
What are the key properties of 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.84 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5450791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).