2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid

C14H26N6O3 — CID 154913117

IUPAC2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid
SMILESCCN1CCN(Cc2nc(CC(N)=O)nn2CC)CC1.O=CO
InChIInChI=1S/C13H24N6O.CH2O2/c1-3-17-5-7-18(8-6-17)10-13-15-12(9-11(14)20)16-19(13)4-2;2-1-3/h3-10H2,1-2H3,(H2,14,20);1H,(H,2,3)
InChIKeyPJJFVIBPBRFDRV-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.84
Rot. Bonds6

About 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid

2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid (PubChem CID 154913117) has the molecular formula C14H26N6O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid.

Molecular Properties

Compound Name2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid
PubChem CID154913117
Molecular FormulaC14H26N6O3
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Name2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid
SMILESCCN1CCN(Cc2nc(CC(N)=O)nn2CC)CC1.O=CO
InChIInChI=1S/C13H24N6O.CH2O2/c1-3-17-5-7-18(8-6-17)10-13-15-12(9-11(14)20)16-19(13)4-2;2-1-3/h3-10H2,1-2H3,(H2,14,20);1H,(H,2,3)
InChIKeyPJJFVIBPBRFDRV-UHFFFAOYSA-N
XLogP-0.84
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid?
The IUPAC name of 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid (CID 154913117) is 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid.
What is the SMILES notation for 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid?
The canonical SMILES for 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid is CCN1CCN(Cc2nc(CC(N)=O)nn2CC)CC1.O=CO.
What is the InChIKey of 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid?
The InChIKey is PJJFVIBPBRFDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O.CH2O2/c1-3-17-5-7-18(8-6-17)10-13-15-12(9-11(14)20)16-19(13)4-2;2-1-3/h3-10H2,1-2H3,(H2,14,20);1H,(H,2,3).
What are the key properties of 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid?
2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid has a molecular weight of 326.40 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid is sourced from PubChem (CID 154913117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).