1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide

C21H19N5O2S — CID 139360747

About 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide

1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360747) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide
• PubChem CID: 139360747
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide
• SMILES: COc1nc(C(=O)Nc2cccc(CSc3nncn3C)c2)cc2ccccc12
• InChI: InChI=1S/C21H19N5O2S/c1-26-13-22-25-21(26)29-12-14-6-5-8-16(10-14)23-19(27)18-11-15-7-3-4-9-17(15)20(24-18)28-2/h3-11,13H,12H2,1-2H3,(H,23,27)
• InChIKey: OJTOWBGLBIUMPW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide (CID 139360747) is 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide.

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

The canonical SMILES for 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide is COc1nc(C(=O)Nc2cccc(CSc3nncn3C)c2)cc2ccccc12.

What is the InChIKey of 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide?

The InChIKey is OJTOWBGLBIUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-26-13-22-25-21(26)29-12-14-6-5-8-16(10-14)23-19(27)18-11-15-7-3-4-9-17(15)20(24-18)28-2/h3-11,13H,12H2,1-2H3,(H,23,27).

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

1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).