3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole

C17H15FN4S — CID 18570029

IUPAC3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESFc1ccc(N2CCn3c(SCc4ccccc4)nnc32)cc1
InChIInChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)21-10-11-22-16(21)19-20-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyXYINYXYJCJMHIZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.86
Rot. Bonds4

About 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole

3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (PubChem CID 18570029) has the molecular formula C17H15FN4S and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
PubChem CID18570029
Molecular FormulaC17H15FN4S
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC Name3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESFc1ccc(N2CCn3c(SCc4ccccc4)nnc32)cc1
InChIInChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)21-10-11-22-16(21)19-20-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyXYINYXYJCJMHIZ-UHFFFAOYSA-N
XLogP3.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-fluorobenzyl)thio]-4-phenyl-4H-1,2,4-triazol-3-amine
CID 977501
5-[(4-fluorobenzyl)sulfanyl]-4-phenyl-4H-1,2,4-triazol-3-amine
CID 4291261
2-((7-phenyl-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazol-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18569860
2-((7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazol-3-yl)thio)-1-(indolin-1-yl)ethanone
CID 18569901
3-(ethylthio)-7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 18570023
3-(butylthio)-7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 18570025
3-(sec-butylthio)-7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 18570026
3-(allylthio)-7-(4-fluorophenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 18570028
7-(4-fluorophenyl)-3-(isopropylthio)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 27532603
7-(4-fluorophenyl)-3-(isopentylthio)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole
CID 44966782
5-[3-[4-[3-(Difluoromethyl)phenyl]piperazin-1-yl]propylsulfanyl]-4-ethyl-1,2,4-triazol-3-amine
CID 44213152
3-(benzylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 496957

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (CID 18570029) is 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is Fc1ccc(N2CCn3c(SCc4ccccc4)nnc32)cc1.
What is the InChIKey of 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The InChIKey is XYINYXYJCJMHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)21-10-11-22-16(21)19-20-17(22)23-12-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole has a molecular weight of 326.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 18570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).