N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide

C11H20N6O — CID 78967991

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H20N6O/c1-16-5-7-17(8-6-16)4-2-3-12-11(18)10-9-13-15-14-10/h9H,2-8H2,1H3,(H,12,18)(H,13,14,15)
InChIKeyQZEUXRZEBGGPRT-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.83
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide (PubChem CID 78967991) has the molecular formula C11H20N6O and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide
PubChem CID78967991
Molecular FormulaC11H20N6O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H20N6O/c1-16-5-7-17(8-6-16)4-2-3-12-11(18)10-9-13-15-14-10/h9H,2-8H2,1H3,(H,12,18)(H,13,14,15)
InChIKeyQZEUXRZEBGGPRT-UHFFFAOYSA-N
XLogP-0.83
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide (CID 78967991) is N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide is CN1CCN(CCCNC(=O)c2cn[nH]n2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide?
The InChIKey is QZEUXRZEBGGPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O/c1-16-5-7-17(8-6-16)4-2-3-12-11(18)10-9-13-15-14-10/h9H,2-8H2,1H3,(H,12,18)(H,13,14,15).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide has a molecular weight of 252.32 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 78967991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).