3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C16H12FN5S2 — CID 38829878

IUPAC3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(F)cc3cccnc23)nnc1-c1cccs1
InChIInChI=1S/C16H12FN5S2/c17-12-7-10-3-1-5-19-14(10)11(8-12)9-24-16-21-20-15(22(16)18)13-4-2-6-23-13/h1-8H,9,18H2
InChIKeyIOGQTECYUKWGAN-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.70
Rot. Bonds4

About 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 38829878) has the molecular formula C16H12FN5S2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID38829878
Molecular FormulaC16H12FN5S2
Molecular Weight357.44 g/mol
Exact Mass357.05
IUPAC Name3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(F)cc3cccnc23)nnc1-c1cccs1
InChIInChI=1S/C16H12FN5S2/c17-12-7-10-3-1-5-19-14(10)11(8-12)9-24-16-21-20-15(22(16)18)13-4-2-6-23-13/h1-8H,9,18H2
InChIKeyIOGQTECYUKWGAN-UHFFFAOYSA-N
XLogP3.70
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 38829878) is 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCc2cc(F)cc3cccnc23)nnc1-c1cccs1.
What is the InChIKey of 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is IOGQTECYUKWGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5S2/c17-12-7-10-3-1-5-19-14(10)11(8-12)9-24-16-21-20-15(22(16)18)13-4-2-6-23-13/h1-8H,9,18H2.
What are the key properties of 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 357.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 38829878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).