4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione

C18H18ClFN4O2S — CID 1314765

IUPAC4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H18ClFN4O2S/c1-2-25-16-8-12(9-22-24-11-21-23-18(24)27)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11,22H,2,9-10H2,1H3,(H,23,27)
InChIKeyTTWGIMNHGYQWQX-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.45
Rot. Bonds8

About 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione

4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1314765) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID1314765
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H18ClFN4O2S/c1-2-25-16-8-12(9-22-24-11-21-23-18(24)27)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11,22H,2,9-10H2,1H3,(H,23,27)
InChIKeyTTWGIMNHGYQWQX-UHFFFAOYSA-N
XLogP4.45
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 1314765) is 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2cn[nH]c2=S)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is TTWGIMNHGYQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-2-25-16-8-12(9-22-24-11-21-23-18(24)27)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11,22H,2,9-10H2,1H3,(H,23,27).
What are the key properties of 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 408.89 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1314765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).