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

C21H19N5O2S — CID 139349821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=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)
InChIKeyAAWDIADERBFOMY-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.76
Rot. Bonds5

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 NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID139349821
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=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)
InChIKeyAAWDIADERBFOMY-UHFFFAOYSA-N
XLogP3.76
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).

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