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

C17H14ClFN4O2S — CID 110521030

IUPAC4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c(Cl)c1O
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-7-4-11(15(18)16(13)24)9-20-23-14(21-22-17(23)26)8-10-2-5-12(19)6-3-10/h2-7,9,24H,8H2,1H3,(H,22,26)/b20-9-
InChIKeyJMELGLKAQKUKOQ-UKWGHVSLSA-N
MW392.84 g/mol
LogP3.92
Rot. Bonds5

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

4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 110521030) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID110521030
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c(Cl)c1O
InChIInChI=1S/C17H14ClFN4O2S/c1-25-13-7-4-11(15(18)16(13)24)9-20-23-14(21-22-17(23)26)8-10-2-5-12(19)6-3-10/h2-7,9,24H,8H2,1H3,(H,22,26)/b20-9-
InChIKeyJMELGLKAQKUKOQ-UKWGHVSLSA-N
XLogP3.92
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.92
H-Bond Donors ≤ 52
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

3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519908
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520945
3-[(4-fluorophenyl)methyl]-4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520940
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521026
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135812172
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 162660507
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 110521030) is 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c(Cl)c1O.
What is the InChIKey of 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JMELGLKAQKUKOQ-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-25-13-7-4-11(15(18)16(13)24)9-20-23-14(21-22-17(23)26)8-10-2-5-12(19)6-3-10/h2-7,9,24H,8H2,1H3,(H,22,26)/b20-9-.
What are the key properties of 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 392.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).