N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H32F3N7O — CID 109376959

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N7O/c1-5-29-12-6-7-22-17(23-13-16-25-24-15(3)26(16)4)28-10-8-27(9-11-28)14(2)18(19,20)21/h14H,5-13H2,1-4H3,(H,22,23)
InChIKeyAXYNIQFXUZNMHA-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.56
Rot. Bonds8

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376959) has the molecular formula C18H32F3N7O and a molecular weight of 419.50 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376959
Molecular FormulaC18H32F3N7O
Molecular Weight419.50 g/mol
Exact Mass419.26
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N7O/c1-5-29-12-6-7-22-17(23-13-16-25-24-15(3)26(16)4)28-10-8-27(9-11-28)14(2)18(19,20)21/h14H,5-13H2,1-4H3,(H,22,23)
InChIKeyAXYNIQFXUZNMHA-UHFFFAOYSA-N
XLogP1.56
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376959) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is AXYNIQFXUZNMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N7O/c1-5-29-12-6-7-22-17(23-13-16-25-24-15(3)26(16)4)28-10-8-27(9-11-28)14(2)18(19,20)21/h14H,5-13H2,1-4H3,(H,22,23).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 419.50 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).