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

C14H17FN4S — CID 18570025

IUPAC3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESCCCCSc1nnc2n1CCN2c1ccc(F)cc1
InChIInChI=1S/C14H17FN4S/c1-2-3-10-20-14-17-16-13-18(8-9-19(13)14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyNJQHTNHFYUSZOB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.46
Rot. Bonds5

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

3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (PubChem CID 18570025) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
PubChem CID18570025
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESCCCCSc1nnc2n1CCN2c1ccc(F)cc1
InChIInChI=1S/C14H17FN4S/c1-2-3-10-20-14-17-16-13-18(8-9-19(13)14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyNJQHTNHFYUSZOB-UHFFFAOYSA-N
XLogP3.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (CID 18570025) is 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is CCCCSc1nnc2n1CCN2c1ccc(F)cc1.
What is the InChIKey of 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The InChIKey is NJQHTNHFYUSZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-2-3-10-20-14-17-16-13-18(8-9-19(13)14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole has a molecular weight of 292.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 18570025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).