2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H19F3N4O2S — CID 139350361

IUPAC2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)COC2)n[nH]c1=S
InChIInChI=1S/C22H19F3N4O2S/c1-28-18(26-27-20(28)32)9-21(11-31-12-21)13-4-2-5-14(8-13)29-10-16-15(19(29)30)6-3-7-17(16)22(23,24)25/h2-8H,9-12H2,1H3,(H,27,32)
InChIKeyPIFBFBPIWYOFII-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.17
Rot. Bonds4

About 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350361) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350361
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)COC2)n[nH]c1=S
InChIInChI=1S/C22H19F3N4O2S/c1-28-18(26-27-20(28)32)9-21(11-31-12-21)13-4-2-5-14(8-13)29-10-16-15(19(29)30)6-3-7-17(16)22(23,24)25/h2-8H,9-12H2,1H3,(H,27,32)
InChIKeyPIFBFBPIWYOFII-UHFFFAOYSA-N
XLogP4.17
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-[3-[3-(hydroxymethyl)-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349673
2-[3-fluoro-5-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350022
2-[3-fluoro-5-[(2R)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350024
2-[3-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350982
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
CID 139360852
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281
2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 155709991
N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;propane
CID 164868915
N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen
CID 164868922
N-methanimidoyl-N-methyl-2-[3-[3-[5-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
CID 164868967
2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
CID 164869008

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350361) is 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)COC2)n[nH]c1=S.
What is the InChIKey of 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is PIFBFBPIWYOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-28-18(26-27-20(28)32)9-21(11-31-12-21)13-4-2-5-14(8-13)29-10-16-15(19(29)30)6-3-7-17(16)22(23,24)25/h2-8H,9-12H2,1H3,(H,27,32).
What are the key properties of 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 460.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).