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

C18H26F3N7O — CID 109379084

IUPACN-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
SMILESCCN/C(=N\CCc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N7O/c1-3-22-17(28-10-8-27(9-11-28)13(2)18(19,20)21)23-7-6-15-24-16(26-25-15)14-5-4-12-29-14/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyWRSJPZVFQQAPAS-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.14
Rot. Bonds6

About 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

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 (PubChem CID 109379084) has the molecular formula C18H26F3N7O and a molecular weight of 413.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID109379084
Molecular FormulaC18H26F3N7O
Molecular Weight413.45 g/mol
Exact Mass413.22
IUPAC NameN-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
SMILESCCN/C(=N\CCc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N7O/c1-3-22-17(28-10-8-27(9-11-28)13(2)18(19,20)21)23-7-6-15-24-16(26-25-15)14-5-4-12-29-14/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyWRSJPZVFQQAPAS-UHFFFAOYSA-N
XLogP2.14
TPSA85.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.14
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'}

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Related Compounds

4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide
CID 111546987
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379120
N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377700
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765801
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379088
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111762939
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCc1nc(-c2ccco2)n[nH]1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is WRSJPZVFQQAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O/c1-3-22-17(28-10-8-27(9-11-28)13(2)18(19,20)21)23-7-6-15-24-16(26-25-15)14-5-4-12-29-14/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 413.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 109379084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).