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

C19H19N5OS — CID 167576983

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

4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 167576983) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 167576983
• Molecular Formula: C19H19N5OS
• Molecular Weight: 365.46 g/mol
• Exact Mass: 365.13
• IUPAC Name: 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one
• SMILES: Cc1cccc2c1CN(c1cc([C@H](C)Sc3nncn3C)ccn1)C2=O
• InChI: InChI=1S/C19H19N5OS/c1-12-5-4-6-15-16(12)10-24(18(15)25)17-9-14(7-8-20-17)13(2)26-19-22-21-11-23(19)3/h4-9,11,13H,10H2,1-3H3/t13-/m0/s1
• InChIKey: XBZAHNABHHTCCT-ZDUSSCGKSA-N
• XLogP: 3.53
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one (CID 167576983) is 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one is Cc1cccc2c1CN(c1cc([C@H](C)Sc3nncn3C)ccn1)C2=O.

What is the InChIKey of 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is XBZAHNABHHTCCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12-5-4-6-15-16(12)10-24(18(15)25)17-9-14(7-8-20-17)13(2)26-19-22-21-11-23(19)3/h4-9,11,13H,10H2,1-3H3/t13-/m0/s1.

What are the key properties of 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one?

4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 365.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[4-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 167576983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).