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

C19H17ClN4OS — CID 139350157

IUPAC6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccc(Cl)cc3C2=O)c1
InChIInChI=1S/C19H17ClN4OS/c1-12(26-19-22-21-11-23(19)2)13-4-3-5-16(8-13)24-10-14-6-7-15(20)9-17(14)18(24)25/h3-9,11-12H,10H2,1-2H3
InChIKeyKACBQCHNWYCABK-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.48
Rot. Bonds4

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

6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (PubChem CID 139350157) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
PubChem CID139350157
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccc(Cl)cc3C2=O)c1
InChIInChI=1S/C19H17ClN4OS/c1-12(26-19-22-21-11-23(19)2)13-4-3-5-16(8-13)24-10-14-6-7-15(20)9-17(14)18(24)25/h3-9,11-12H,10H2,1-2H3
InChIKeyKACBQCHNWYCABK-UHFFFAOYSA-N
XLogP4.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (CID 139350157) is 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is CC(Sc1nncn1C)c1cccc(N2Cc3ccc(Cl)cc3C2=O)c1.
What is the InChIKey of 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The InChIKey is KACBQCHNWYCABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-12(26-19-22-21-11-23(19)2)13-4-3-5-16(8-13)24-10-14-6-7-15(20)9-17(14)18(24)25/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one has a molecular weight of 384.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139350157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).