2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline

C18H17FN4S2 — CID 3810410

IUPAC2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline
SMILESCCn1c(SCCCF)nnc1-c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C18H17FN4S2/c1-2-23-16(21-22-18(23)24-9-5-8-19)15-11-13-10-12-6-3-4-7-14(12)20-17(13)25-15/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyZNVCTRUZMSOLBG-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline

2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline (PubChem CID 3810410) has the molecular formula C18H17FN4S2 and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline.

Molecular Properties

Compound Name2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline
PubChem CID3810410
Molecular FormulaC18H17FN4S2
Molecular Weight372.49 g/mol
Exact Mass372.09
IUPAC Name2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline
SMILESCCn1c(SCCCF)nnc1-c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C18H17FN4S2/c1-2-23-16(21-22-18(23)24-9-5-8-19)15-11-13-10-12-6-3-4-7-14(12)20-17(13)25-15/h3-4,6-7,10-11H,2,5,8-9H2,1H3
InChIKeyZNVCTRUZMSOLBG-UHFFFAOYSA-N
XLogP5.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline?
The IUPAC name of 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline (CID 3810410) is 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline.
What is the SMILES notation for 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline?
The canonical SMILES for 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline is CCn1c(SCCCF)nnc1-c1cc2cc3ccccc3nc2s1.
What is the InChIKey of 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline?
The InChIKey is ZNVCTRUZMSOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S2/c1-2-23-16(21-22-18(23)24-9-5-8-19)15-11-13-10-12-6-3-4-7-14(12)20-17(13)25-15/h3-4,6-7,10-11H,2,5,8-9H2,1H3.
What are the key properties of 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline?
2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline has a molecular weight of 372.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(3-fluoropropylsulfanyl)-1,2,4-triazol-3-yl]thieno[2,3-b]quinoline is sourced from PubChem (CID 3810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).