4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C16H15FN4S — CID 931757

IUPAC4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKeyJFJRAEDSEOVVGQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.79
Rot. Bonds5

About 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 931757) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID931757
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKeyJFJRAEDSEOVVGQ-UHFFFAOYSA-N
XLogP3.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(5-(Benzylthio)-4-(4-bromophenyl)-4H-1,2,4-triazol-3-YL)pyridine
CID 1410239
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
6-(2-chlorophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665851
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11477018
(1S,5R)-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11751828
CID 121315244
CID 121315244
ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 662880

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 931757) is 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JFJRAEDSEOVVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3.
What are the key properties of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 314.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 931757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).