3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide

C27H28N4O — CID 121345843

About 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide

3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide (PubChem CID 121345843) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide
• PubChem CID: 121345843
• Molecular Formula: C27H28N4O
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.23
• IUPAC Name: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide
• SMILES: CCn1c(C(C)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
• InChI: InChI=1S/C27H28N4O/c1-3-31-26(29-30-27(31)22-16-20-10-4-5-11-21(20)17-22)18(2)15-25(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32)
• InChIKey: XGFXJNFHRPTVAR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide?

The IUPAC name of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide (CID 121345843) is 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide.

What is the SMILES notation for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide?

The canonical SMILES for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide is CCn1c(C(C)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1.

What is the InChIKey of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide?

The InChIKey is XGFXJNFHRPTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-3-31-26(29-30-27(31)22-16-20-10-4-5-11-21(20)17-22)18(2)15-25(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32).

What are the key properties of 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide?

3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide has a molecular weight of 424.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide is sourced from PubChem (CID 121345843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).