3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide

C16H19ClN4O2 — CID 94024435

About 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide

3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide (PubChem CID 94024435) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
• PubChem CID: 94024435
• Molecular Formula: C16H19ClN4O2
• Molecular Weight: 334.81 g/mol
• Exact Mass: 334.12
• IUPAC Name: 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCOc1ccccc1Cl)c1nnc2n1CCC2
• InChI: InChI=1S/C16H19ClN4O2/c1-11(16-20-19-14-7-4-9-21(14)16)18-15(22)8-10-23-13-6-3-2-5-12(13)17/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,22)/t11-/m0/s1
• InChIKey: GYKVEOJBEDJYBN-NSHDSACASA-N
• XLogP: 2.52
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.81
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide?

The IUPAC name of 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide (CID 94024435) is 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide.

What is the SMILES notation for 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide?

The canonical SMILES for 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide is C[C@H](NC(=O)CCOc1ccccc1Cl)c1nnc2n1CCC2.

What is the InChIKey of 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide?

The InChIKey is GYKVEOJBEDJYBN-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11(16-20-19-14-7-4-9-21(14)16)18-15(22)8-10-23-13-6-3-2-5-12(13)17/h2-3,5-6,11H,4,7-10H2,1H3,(H,18,22)/t11-/m0/s1.

What are the key properties of 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide?

3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide has a molecular weight of 334.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenoxy)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 94024435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).