1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C16H13F2N3S — CID 729799

IUPAC1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(CSc2ncnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13F2N3S/c17-14-5-1-12(2-6-14)9-21-16(19-11-20-21)22-10-13-3-7-15(18)8-4-13/h1-8,11H,9-10H2
InChIKeyBWSGHZFGZNHNOP-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.90
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 729799) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID729799
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(CSc2ncnn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C16H13F2N3S/c17-14-5-1-12(2-6-14)9-21-16(19-11-20-21)22-10-13-3-7-15(18)8-4-13/h1-8,11H,9-10H2
InChIKeyBWSGHZFGZNHNOP-UHFFFAOYSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 729799) is 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is Fc1ccc(CSc2ncnn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is BWSGHZFGZNHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S/c17-14-5-1-12(2-6-14)9-21-16(19-11-20-21)22-10-13-3-7-15(18)8-4-13/h1-8,11H,9-10H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 317.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).