3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C9H8F2N4S — CID 91685702

IUPAC3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESFC(F)c1nc(SCc2cccnc2)n[nH]1
InChIInChI=1S/C9H8F2N4S/c10-7(11)8-13-9(15-14-8)16-5-6-2-1-3-12-4-6/h1-4,7H,5H2,(H,13,14,15)
InChIKeyUPYIDYNGDOKASZ-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.43
Rot. Bonds4

About 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 91685702) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID91685702
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC Name3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESFC(F)c1nc(SCc2cccnc2)n[nH]1
InChIInChI=1S/C9H8F2N4S/c10-7(11)8-13-9(15-14-8)16-5-6-2-1-3-12-4-6/h1-4,7H,5H2,(H,13,14,15)
InChIKeyUPYIDYNGDOKASZ-UHFFFAOYSA-N
XLogP2.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 48837550
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
CID 101228131
3-(benzylsulfanylmethyl)pyridine
CID 3025143
1-[4-(difluoromethyl)phenyl]-2-pyridin-3-ylethanol
CID 104735818
3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711
3-(ethylsulfanylmethyl)pyridine
CID 3025109
5,7-dipropyl-2-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915229
bis(pyridin-3-ylmethyl)azanium
CID 6946562
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-(ethynylsulfanylmethyl)pyridine
CID 69152778

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 91685702) is 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is FC(F)c1nc(SCc2cccnc2)n[nH]1.
What is the InChIKey of 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is UPYIDYNGDOKASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c10-7(11)8-13-9(15-14-8)16-5-6-2-1-3-12-4-6/h1-4,7H,5H2,(H,13,14,15).
What are the key properties of 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 242.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 91685702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).