4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline

C14H13FN4S — CID 62850910

IUPAC4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
SMILESFc1ccc(NCCSc2nnc3ccccn23)cc1
InChIInChI=1S/C14H13FN4S/c15-11-4-6-12(7-5-11)16-8-10-20-14-18-17-13-3-1-2-9-19(13)14/h1-7,9,16H,8,10H2
InChIKeyDPDYPVKKSZFTEI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.07
Rot. Bonds5

About 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline

4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline (PubChem CID 62850910) has the molecular formula C14H13FN4S and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
PubChem CID62850910
Molecular FormulaC14H13FN4S
Molecular Weight288.35 g/mol
Exact Mass288.08
IUPAC Name4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline
SMILESFc1ccc(NCCSc2nnc3ccccn23)cc1
InChIInChI=1S/C14H13FN4S/c15-11-4-6-12(7-5-11)16-8-10-20-14-18-17-13-3-1-2-9-19(13)14/h1-7,9,16H,8,10H2
InChIKeyDPDYPVKKSZFTEI-UHFFFAOYSA-N
XLogP3.07
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 62850179
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]oxan-4-amine
CID 63098498
N-propan-2-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine
CID 62848594
3-(2-azidoethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55209832
1-(2,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
CID 107525005
3-[2-(chloromethyl)prop-2-enylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 103066297
N-[(5-chlorothiophen-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
CID 62848433
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 77062459
N-(2-phenylsulfanylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7628096
5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanenitrile
CID 60626204
2-methyl-2-(methylamino)-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentan-1-ol
CID 64808604

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline?
The IUPAC name of 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline (CID 62850910) is 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline is Fc1ccc(NCCSc2nnc3ccccn23)cc1.
What is the InChIKey of 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline?
The InChIKey is DPDYPVKKSZFTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S/c15-11-4-6-12(7-5-11)16-8-10-20-14-18-17-13-3-1-2-9-19(13)14/h1-7,9,16H,8,10H2.
What are the key properties of 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline?
4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline has a molecular weight of 288.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 62850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).