[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid

C13H12F3N3O4S — CID 138703356

IUPAC[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(CS(=O)O)c2C)o1
InChIInChI=1S/C13H12F3N3O4S/c1-6-8(11(20)17-12-19-18-7(2)23-12)3-4-10(13(14,15)16)9(6)5-24(21)22/h3-4H,5H2,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyXVSIUMSTRLKHNL-UHFFFAOYSA-N
MW363.32 g/mol
LogP2.68
Rot. Bonds4

About [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid

[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid (PubChem CID 138703356) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid
PubChem CID138703356
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(CS(=O)O)c2C)o1
InChIInChI=1S/C13H12F3N3O4S/c1-6-8(11(20)17-12-19-18-7(2)23-12)3-4-10(13(14,15)16)9(6)5-24(21)22/h3-4H,5H2,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyXVSIUMSTRLKHNL-UHFFFAOYSA-N
XLogP2.68
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 118642163
2-chloro-3-[(S)-cyclopropylsulfinyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 170648000
5-(1,1-difluoroethyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 166124473
2,6-dihydroxy-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 107689655
3-amino-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-4-carboxamide
CID 105071356
2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide
CID 115569525
3-fluoro-2-hydrazinyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-4-carboxamide
CID 105388648
4-(bromomethyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 102852138
N-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indole-3-carboxamide
CID 115572262
N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propylamino)pyridine-4-carboxamide
CID 105071358
1-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinoline-4-carboxamide
CID 106766417
2-amino-2-ethyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)butanamide
CID 21154901

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid (CID 138703356) is [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid is Cc1nnc(NC(=O)c2ccc(C(F)(F)F)c(CS(=O)O)c2C)o1.
What is the InChIKey of [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid?
The InChIKey is XVSIUMSTRLKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c1-6-8(11(20)17-12-19-18-7(2)23-12)3-4-10(13(14,15)16)9(6)5-24(21)22/h3-4H,5H2,1-2H3,(H,21,22)(H,17,19,20).
What are the key properties of [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid?
[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid has a molecular weight of 363.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 138703356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).