4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide

C16H23N7O2 — CID 111546987

IUPAC4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H23N7O2/c1-3-17-16(23-8-6-22(7-9-23)12(2)24)18-11-14-19-15(21-20-14)13-5-4-10-25-13/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyCITKEZSKTCJJDS-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.69
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide (PubChem CID 111546987) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide
PubChem CID111546987
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H23N7O2/c1-3-17-16(23-8-6-22(7-9-23)12(2)24)18-11-14-19-15(21-20-14)13-5-4-10-25-13/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyCITKEZSKTCJJDS-UHFFFAOYSA-N
XLogP0.69
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide with MolForge

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Related Compounds

N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448016
N-ethyl-N'-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379084
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839628
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834184
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111838928
4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
4-acetyl-N-ethyl-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964038
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739531

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide (CID 111546987) is 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is CITKEZSKTCJJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-3-17-16(23-8-6-22(7-9-23)12(2)24)18-11-14-19-15(21-20-14)13-5-4-10-25-13/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 345.41 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111546987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).