N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

C21H19N5O2S — CID 139349821

About N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 139349821) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
• PubChem CID: 139349821
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
• SMILES: CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)c1
• InChI: InChI=1S/C21H19N5O2S/c1-13(29-21-25-22-12-26(21)2)14-7-5-8-16(10-14)23-20(28)18-11-15-6-3-4-9-17(15)19(27)24-18/h3-13H,1-2H3,(H,23,28)(H,24,27)
• InChIKey: AAWDIADERBFOMY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?

The IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 139349821) is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)c1.

What is the InChIKey of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?

The InChIKey is AAWDIADERBFOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13(29-21-25-22-12-26(21)2)14-7-5-8-16(10-14)23-20(28)18-11-15-6-3-4-9-17(15)19(27)24-18/h3-13H,1-2H3,(H,23,28)(H,24,27).

What are the key properties of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?

N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 139349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).