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

C17H16FN3S — CID 2994364

IUPAC4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)18/h2-10H,11-12H2,1H3
InChIKeyUIDDWFDHPMMLCK-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.07
Rot. Bonds5

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

4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 2994364) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID2994364
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1Cc1ccccc1
InChIInChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)18/h2-10H,11-12H2,1H3
InChIKeyUIDDWFDHPMMLCK-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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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16303954
3-(2-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662995
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
3-[(3,4-difluorobenzyl)sulfanyl]-4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 4522913
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 2994364) is 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2ccccc2F)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is UIDDWFDHPMMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-13-19-20-17(21(13)11-14-7-3-2-4-8-14)22-12-15-9-5-6-10-16(15)18/h2-10H,11-12H2,1H3.
What are the key properties of 4-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[(2-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-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 2994364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).