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

C16H20N4O3 — CID 97089736

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

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide (PubChem CID 97089736) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
• PubChem CID: 97089736
• Molecular Formula: C16H20N4O3
• Molecular Weight: 316.36 g/mol
• Exact Mass: 316.15
• IUPAC Name: N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)N[C@@H](C)c2nnc3n2CCC3)c1
• InChI: InChI=1S/C16H20N4O3/c1-10(15-19-18-14-5-4-6-20(14)15)17-16(21)11-7-12(22-2)9-13(8-11)23-3/h7-10H,4-6H2,1-3H3,(H,17,21)/t10-/m0/s1
• InChIKey: IXPZVXUEPWNACD-JTQLQIEISA-N
• XLogP: 1.73
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.36
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide (CID 97089736) is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide.

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

The canonical SMILES for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@@H](C)c2nnc3n2CCC3)c1.

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

The InChIKey is IXPZVXUEPWNACD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(15-19-18-14-5-4-6-20(14)15)17-16(21)11-7-12(22-2)9-13(8-11)23-3/h7-10H,4-6H2,1-3H3,(H,17,21)/t10-/m0/s1.

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

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide has a molecular weight of 316.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 97089736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).