3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C14H13FN4OS2 — CID 2408776

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H13FN4OS2/c15-10-3-5-11(6-4-10)20-7-9-22-14-18-17-13(19(14)16)12-2-1-8-21-12/h1-6,8H,7,9,16H2
InChIKeyLLSVIQCUGVKFFA-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.03
Rot. Bonds6

About 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 2408776) has the molecular formula C14H13FN4OS2 and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID2408776
Molecular FormulaC14H13FN4OS2
Molecular Weight336.42 g/mol
Exact Mass336.05
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C14H13FN4OS2/c15-10-3-5-11(6-4-10)20-7-9-22-14-18-17-13(19(14)16)12-2-1-8-21-12/h1-6,8H,7,9,16H2
InChIKeyLLSVIQCUGVKFFA-UHFFFAOYSA-N
XLogP3.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 2408776) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is LLSVIQCUGVKFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS2/c15-10-3-5-11(6-4-10)20-7-9-22-14-18-17-13(19(14)16)12-2-1-8-21-12/h1-6,8H,7,9,16H2.
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2408776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).