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

C19H18N4OS — CID 139350138

IUPAC2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C19H18N4OS/c1-13(25-19-21-20-12-22(19)2)14-7-5-8-16(10-14)23-11-15-6-3-4-9-17(15)18(23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyIWNVQXNUSMYTDT-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.83
Rot. Bonds4

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

2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (PubChem CID 139350138) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
PubChem CID139350138
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C19H18N4OS/c1-13(25-19-21-20-12-22(19)2)14-7-5-8-16(10-14)23-11-15-6-3-4-9-17(15)18(23)24/h3-10,12-13H,11H2,1-2H3
InChIKeyIWNVQXNUSMYTDT-UHFFFAOYSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-{4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 2383570
5-chloro-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
CID 139349564
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350134
2-[3-fluoro-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360342
2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360806
2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 139360820
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
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
CID 94483278
N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 2999891
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
CID 47057284
6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
CID 139349797
6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
CID 139350157

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (CID 139350138) is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is CC(Sc1nncn1C)c1cccc(N2Cc3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The InChIKey is IWNVQXNUSMYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13(25-19-21-20-12-22(19)2)14-7-5-8-16(10-14)23-11-15-6-3-4-9-17(15)18(23)24/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one has a molecular weight of 350.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139350138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).