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

C19H15ClF3N5OS — CID 139350156

IUPAC2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H15ClF3N5OS/c1-10(30-18-26-24-9-27(18)2)11-6-15(20)25-16(7-11)28-8-13-12(17(28)29)4-3-5-14(13)19(21,22)23/h3-7,9-10H,8H2,1-2H3
InChIKeyYISFKSPJTBFMRB-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.90
Rot. Bonds4

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

2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350156) has the molecular formula C19H15ClF3N5OS and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350156
Molecular FormulaC19H15ClF3N5OS
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Name2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H15ClF3N5OS/c1-10(30-18-26-24-9-27(18)2)11-6-15(20)25-16(7-11)28-8-13-12(17(28)29)4-3-5-14(13)19(21,22)23/h3-7,9-10H,8H2,1-2H3
InChIKeyYISFKSPJTBFMRB-UHFFFAOYSA-N
XLogP4.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350158
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
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-[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-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410967
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-[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-[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
3-[2-[[(1S,2S)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515136
3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515827

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 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) is 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Sc1nncn1C)c1cc(Cl)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YISFKSPJTBFMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5OS/c1-10(30-18-26-24-9-27(18)2)11-6-15(20)25-16(7-11)28-8-13-12(17(28)29)4-3-5-14(13)19(21,22)23/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 453.88 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).