2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C20H16F4N4OS — CID 139360826

IUPAC2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F4N4OS/c1-11(30-19-26-25-10-27(19)2)12-6-13(21)8-14(7-12)28-9-16-15(18(28)29)4-3-5-17(16)20(22,23)24/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyYHEDVMQTSHMXJP-NSHDSACASA-N
MW436.43 g/mol
LogP4.99
Rot. Bonds4

About 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360826) has the molecular formula C20H16F4N4OS and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360826
Molecular FormulaC20H16F4N4OS
Molecular Weight436.43 g/mol
Exact Mass436.10
IUPAC Name2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F4N4OS/c1-11(30-19-26-25-10-27(19)2)12-6-13(21)8-14(7-12)28-9-16-15(18(28)29)4-3-5-17(16)20(22,23)24/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1
InChIKeyYHEDVMQTSHMXJP-NSHDSACASA-N
XLogP4.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158
2-[2-fluoro-5-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360860
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
2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350091
2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-(oxolan-3-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350638
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-[3-[1-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869178
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435214
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
4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one
CID 167576983
2-[3-[(1S,2S)-1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360551
6-acetyl-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350174

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360826) is 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YHEDVMQTSHMXJP-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F4N4OS/c1-11(30-19-26-25-10-27(19)2)12-6-13(21)8-14(7-12)28-9-16-15(18(28)29)4-3-5-17(16)20(22,23)24/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 436.43 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).