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

C24H23F3N4O2S — CID 139349673

IUPAC2-[3-[3-(hydroxymethyl)-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)CC(CO)C2)n[nH]c1=S
InChIInChI=1S/C24H23F3N4O2S/c1-30-20(28-29-22(30)34)11-23(9-14(10-23)13-32)15-4-2-5-16(8-15)31-12-18-17(21(31)33)6-3-7-19(18)24(25,26)27/h2-8,14,32H,9-13H2,1H3,(H,29,34)
InChIKeyHXWSXCJCIDUEIK-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.54
Rot. Bonds5

About 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

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 (PubChem CID 139349673) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[3-(hydroxymethyl)-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349673
Molecular FormulaC24H23F3N4O2S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-[3-[3-(hydroxymethyl)-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)CC(CO)C2)n[nH]c1=S
InChIInChI=1S/C24H23F3N4O2S/c1-30-20(28-29-22(30)34)11-23(9-14(10-23)13-32)15-4-2-5-16(8-15)31-12-18-17(21(31)33)6-3-7-19(18)24(25,26)27/h2-8,14,32H,9-13H2,1H3,(H,29,34)
InChIKeyHXWSXCJCIDUEIK-UHFFFAOYSA-N
XLogP4.54
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide
CID 139350523
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
4-(trifluoromethyl)-2-[3-[1,1,1-trifluoro-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 165378606
2-[4-fluoro-3-[1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379075
N-methanimidoyl-N-methyl-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide;methanol
CID 168262703
1-[3-[5-(2-hydroxyethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N-methylcyclobutane-1-carboximidamide
CID 168263096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CC2(c3cccc(N4Cc5c(cccc5C(F)(F)F)C4=O)c3)CC(CO)C2)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is HXWSXCJCIDUEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-30-20(28-29-22(30)34)11-23(9-14(10-23)13-32)15-4-2-5-16(8-15)31-12-18-17(21(31)33)6-3-7-19(18)24(25,26)27/h2-8,14,32H,9-13H2,1H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 488.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139349673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).