2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H17F3N6OS — CID 139360870

IUPAC2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CCc1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H17F3N6OS/c1-30-11-27-29-19(30)6-5-13-7-17(18-9-26-12-33-18)28-20(8-13)31-10-15-14(21(31)32)3-2-4-16(15)22(23,24)25/h2-4,7-9,11-12H,5-6,10H2,1H3
InChIKeyGVNVIJSDIZLPRD-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.30
Rot. Bonds5

About 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360870) has the molecular formula C22H17F3N6OS and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360870
Molecular FormulaC22H17F3N6OS
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CCc1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H17F3N6OS/c1-30-11-27-29-19(30)6-5-13-7-17(18-9-26-12-33-18)28-20(8-13)31-10-15-14(21(31)32)3-2-4-16(15)22(23,24)25/h2-4,7-9,11-12H,5-6,10H2,1H3
InChIKeyGVNVIJSDIZLPRD-UHFFFAOYSA-N
XLogP4.30
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869178
2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361127
2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171516015
2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175776826
2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164868926
2-[4-fluoro-3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361043
2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410967
2-[3-bromo-5-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378844
2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350156
6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361084
2-[3-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410762
2-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360870) is 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CCc1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GVNVIJSDIZLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6OS/c1-30-11-27-29-19(30)6-5-13-7-17(18-9-26-12-33-18)28-20(8-13)31-10-15-14(21(31)32)3-2-4-16(15)22(23,24)25/h2-4,7-9,11-12H,5-6,10H2,1H3.
What are the key properties of 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 470.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-6-(1,3-thiazol-5-yl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).