3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine

C16H14F2N4O2S2 — CID 133443995

IUPAC3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(Sc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C16H14F2N4O2S2/c1-2-22-14(11-4-3-9-19-10-11)20-21-16(22)25-12-5-7-13(8-6-12)26(23,24)15(17)18/h3-10,15H,2H2,1H3
InChIKeyVKFKZQPWAOOCEU-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.51
Rot. Bonds6

About 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine

3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 133443995) has the molecular formula C16H14F2N4O2S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID133443995
Molecular FormulaC16H14F2N4O2S2
Molecular Weight396.44 g/mol
Exact Mass396.05
IUPAC Name3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(Sc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C16H14F2N4O2S2/c1-2-22-14(11-4-3-9-19-10-11)20-21-16(22)25-12-5-7-13(8-6-12)26(23,24)15(17)18/h3-10,15H,2H2,1H3
InChIKeyVKFKZQPWAOOCEU-UHFFFAOYSA-N
XLogP3.51
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121315848
1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3140148
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 83282745
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
1-benzyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyltetrazole
CID 133426507
(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51698476
3-(difluoromethylsulfonyl)pyridine
CID 75530035
(2S)-N-cyclohexyl-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932654

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 133443995) is 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine is CCn1c(Sc2ccc(S(=O)(=O)C(F)F)cc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VKFKZQPWAOOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S2/c1-2-22-14(11-4-3-9-19-10-11)20-21-16(22)25-12-5-7-13(8-6-12)26(23,24)15(17)18/h3-10,15H,2H2,1H3.
What are the key properties of 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 396.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 133443995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).