4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

C17H16BrFN4O2S — CID 2215147

IUPAC4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C17H16BrFN4O2S/c1-24-15-7-11(8-21-23-10-20-22-17(23)26)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10,21H,8-9H2,1H3,(H,22,26)
InChIKeyJJRVPPGWKHMSKR-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.17
Rot. Bonds7

About 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2215147) has the molecular formula C17H16BrFN4O2S and a molecular weight of 439.31 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2215147
Molecular FormulaC17H16BrFN4O2S
Molecular Weight439.31 g/mol
Exact Mass438.02
IUPAC Name4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C17H16BrFN4O2S/c1-24-15-7-11(8-21-23-10-20-22-17(23)26)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10,21H,8-9H2,1H3,(H,22,26)
InChIKeyJJRVPPGWKHMSKR-UHFFFAOYSA-N
XLogP4.17
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.17
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-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 2215147) is 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JJRVPPGWKHMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2S/c1-24-15-7-11(8-21-23-10-20-22-17(23)26)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10,21H,8-9H2,1H3,(H,22,26).
What are the key properties of 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 439.31 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).