3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H11FN6S — CID 848944

IUPAC3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C15H11FN6S/c16-10-5-7-11(8-6-10)22-14(18-19-15(22)23)9-21-13-4-2-1-3-12(13)17-20-21/h1-8H,9H2,(H,19,23)
InChIKeyWJXOIIYKGKPFKN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.86
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 848944) has the molecular formula C15H11FN6S and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID848944
Molecular FormulaC15H11FN6S
Molecular Weight326.36 g/mol
Exact Mass326.07
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C15H11FN6S/c16-10-5-7-11(8-6-10)22-14(18-19-15(22)23)9-21-13-4-2-1-3-12(13)17-20-21/h1-8H,9H2,(H,19,23)
InChIKeyWJXOIIYKGKPFKN-UHFFFAOYSA-N
XLogP2.86
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 848944) is 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WJXOIIYKGKPFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN6S/c16-10-5-7-11(8-6-10)22-14(18-19-15(22)23)9-21-13-4-2-1-3-12(13)17-20-21/h1-8H,9H2,(H,19,23).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 848944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).