4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine

C18H17ClFN3S — CID 58752317

IUPAC4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine
SMILESCn1c(SCCCCl)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H17ClFN3S/c1-23-17(14-7-10-21-11-8-14)16(13-3-5-15(20)6-4-13)22-18(23)24-12-2-9-19/h3-8,10-11H,2,9,12H2,1H3
InChIKeyKZFUSIYKERASMQ-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.01
Rot. Bonds6

About 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine

4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine (PubChem CID 58752317) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine
PubChem CID58752317
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC Name4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine
SMILESCn1c(SCCCCl)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H17ClFN3S/c1-23-17(14-7-10-21-11-8-14)16(13-3-5-15(20)6-4-13)22-18(23)24-12-2-9-19/h3-8,10-11H,2,9,12H2,1H3
InChIKeyKZFUSIYKERASMQ-UHFFFAOYSA-N
XLogP5.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine?
The IUPAC name of 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine (CID 58752317) is 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine.
What is the SMILES notation for 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine?
The canonical SMILES for 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine is Cn1c(SCCCCl)nc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine?
The InChIKey is KZFUSIYKERASMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S/c1-23-17(14-7-10-21-11-8-14)16(13-3-5-15(20)6-4-13)22-18(23)24-12-2-9-19/h3-8,10-11H,2,9,12H2,1H3.
What are the key properties of 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine?
4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine has a molecular weight of 361.87 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloropropylsulfanyl)-5-(4-fluorophenyl)-3-methylimidazol-4-yl]pyridine is sourced from PubChem (CID 58752317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).