4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate

C13H9F3N4O3S — CID 53290734

IUPAC4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2c([O-])on[n+]2C)n1
InChIInChI=1S/C13H9F3N4O3S/c1-6-3-8(13(14,15)16)7(4-17)11(18-6)24-5-9(21)10-12(22)23-19-20(10)2/h3H,5H2,1-2H3
InChIKeyPOKDJAUFTILDAQ-UHFFFAOYSA-N
MW358.30 g/mol
LogP1.14
Rot. Bonds4

About 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53290734) has the molecular formula C13H9F3N4O3S and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53290734
Molecular FormulaC13H9F3N4O3S
Molecular Weight358.30 g/mol
Exact Mass358.03
IUPAC Name4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2c([O-])on[n+]2C)n1
InChIInChI=1S/C13H9F3N4O3S/c1-6-3-8(13(14,15)16)7(4-17)11(18-6)24-5-9(21)10-12(22)23-19-20(10)2/h3H,5H2,1-2H3
InChIKeyPOKDJAUFTILDAQ-UHFFFAOYSA-N
XLogP1.14
TPSA106.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78797597
N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 41481217
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 30563972
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55843810
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41481501

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate (CID 53290734) is 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2c([O-])on[n+]2C)n1.
What is the InChIKey of 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is POKDJAUFTILDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3S/c1-6-3-8(13(14,15)16)7(4-17)11(18-6)24-5-9(21)10-12(22)23-19-20(10)2/h3H,5H2,1-2H3.
What are the key properties of 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate?
4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 358.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).