2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride

C19H25ClN6O3 — CID 120823799

About 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride

2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120823799) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
• PubChem CID: 120823799
• Molecular Formula: C19H25ClN6O3
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
• SMILES: Cc1c(CC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C19H24N6O3.ClH/c1-13-15(3-2-4-16(13)25(27)28)11-18(26)23-8-5-14(6-9-23)19-22-21-17-12-20-7-10-24(17)19;/h2-4,14,20H,5-12H2,1H3;1H
• InChIKey: ZEQCZKXTAUCVBM-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?

The IUPAC name of 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride (CID 120823799) is 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride.

What is the SMILES notation for 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?

The canonical SMILES for 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride is Cc1c(CC(=O)N2CCC(c3nnc4n3CCNC4)CC2)cccc1[N+](=O)[O-].Cl.

What is the InChIKey of 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?

The InChIKey is ZEQCZKXTAUCVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.ClH/c1-13-15(3-2-4-16(13)25(27)28)11-18(26)23-8-5-14(6-9-23)19-22-21-17-12-20-7-10-24(17)19;/h2-4,14,20H,5-12H2,1H3;1H.

What are the key properties of 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride?

2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).