2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18N4O3 — CID 119196071

About 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196071) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 119196071
• Molecular Formula: C20H18N4O3
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.14
• IUPAC Name: 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1-n1cncn1
• InChI: InChI=1S/C20H18N4O3/c1-13-8-15(6-7-17(13)24-12-21-11-22-24)19(25)23-10-16-5-3-2-4-14(16)9-18(23)20(26)27/h2-8,11-12,18H,9-10H2,1H3,(H,26,27)
• InChIKey: RFZJLZXPNHYCIO-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196071) is 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1-n1cncn1.

What is the InChIKey of 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is RFZJLZXPNHYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-8-15(6-7-17(13)24-12-21-11-22-24)19(25)23-10-16-5-3-2-4-14(16)9-18(23)20(26)27/h2-8,11-12,18H,9-10H2,1H3,(H,26,27).

What are the key properties of 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).