4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole

C17H16FN3S — CID 2436218

IUPAC4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-5-3-2-4-6-14)22-12-15-7-9-16(18)10-8-15/h2-10H,11-12H2,1H3
InChIKeyYONXJRZDFDKMCV-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.07
Rot. Bonds5

About 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole

4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 2436218) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID2436218
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-5-3-2-4-6-14)22-12-15-7-9-16(18)10-8-15/h2-10H,11-12H2,1H3
InChIKeyYONXJRZDFDKMCV-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 2436218) is 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is YONXJRZDFDKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-5-3-2-4-6-14)22-12-15-7-9-16(18)10-8-15/h2-10H,11-12H2,1H3.
What are the key properties of 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 313.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 2436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).