3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C18H14FN5S — CID 166182844

IUPAC3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C18H14FN5S/c19-15-6-4-12(5-7-15)10-16-22-23-18(25)24(16)21-11-14-3-1-2-13-8-9-20-17(13)14/h1-9,11,20H,10H2,(H,23,25)/b21-11+
InChIKeyBSPBKRQLOAWKTJ-SRZZPIQSSA-N
MW351.41 g/mol
LogP4.03
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 166182844) has the molecular formula C18H14FN5S and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID166182844
Molecular FormulaC18H14FN5S
Molecular Weight351.41 g/mol
Exact Mass351.10
IUPAC Name3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccc3cc[nH]c23)cc1
InChIInChI=1S/C18H14FN5S/c19-15-6-4-12(5-7-15)10-16-22-23-18(25)24(16)21-11-14-3-1-2-13-8-9-20-17(13)14/h1-9,11,20H,10H2,(H,23,25)/b21-11+
InChIKeyBSPBKRQLOAWKTJ-SRZZPIQSSA-N
XLogP4.03
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 166182844) is 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccc3cc[nH]c23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BSPBKRQLOAWKTJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14FN5S/c19-15-6-4-12(5-7-15)10-16-22-23-18(25)24(16)21-11-14-3-1-2-13-8-9-20-17(13)14/h1-9,11,20H,10H2,(H,23,25)/b21-11+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 351.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-[(E)-1H-indol-7-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 166182844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).