1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide

C21H22ClN5O — CID 167928976

About 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide

1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 167928976) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167928976
• Molecular Formula: C21H22ClN5O
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.15
• IUPAC Name: 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)c1nc(C(=O)Nc2cccc3c2CNCC3)nn1-c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O/c1-13(2)20-25-19(26-27(20)18-9-4-3-7-16(18)22)21(28)24-17-8-5-6-14-10-11-23-12-15(14)17/h3-9,13,23H,10-12H2,1-2H3,(H,24,28)
• InChIKey: DMAXFBPTHINDCS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide (CID 167928976) is 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)Nc2cccc3c2CNCC3)nn1-c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide?

The InChIKey is DMAXFBPTHINDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-13(2)20-25-19(26-27(20)18-9-4-3-7-16(18)22)21(28)24-17-8-5-6-14-10-11-23-12-15(14)17/h3-9,13,23H,10-12H2,1-2H3,(H,24,28).

What are the key properties of 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide?

1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167928976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).