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

C20H28F3N7 — CID 109376451

IUPACN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(C(C)C(F)(F)F)CC2)n1C
InChIInChI=1S/C20H28F3N7/c1-15(20(21,22)23)29-9-11-30(12-10-29)19(24-13-17-7-5-4-6-8-17)25-14-18-27-26-16(2)28(18)3/h4-8,15H,9-14H2,1-3H3,(H,24,25)
InChIKeyNUSCNDYDCFTRDI-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.34
Rot. Bonds5

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

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376451) has the molecular formula C20H28F3N7 and a molecular weight of 423.49 g/mol. Its IUPAC name is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376451
Molecular FormulaC20H28F3N7
Molecular Weight423.49 g/mol
Exact Mass423.24
IUPAC NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(C(C)C(F)(F)F)CC2)n1C
InChIInChI=1S/C20H28F3N7/c1-15(20(21,22)23)29-9-11-30(12-10-29)19(24-13-17-7-5-4-6-8-17)25-14-18-27-26-16(2)28(18)3/h4-8,15H,9-14H2,1-3H3,(H,24,25)
InChIKeyNUSCNDYDCFTRDI-UHFFFAOYSA-N
XLogP2.34
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378669
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154507
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367151
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376473
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145821
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732982
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376865
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746741
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376451) is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is Cc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(C(C)C(F)(F)F)CC2)n1C.
What is the InChIKey of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is NUSCNDYDCFTRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7/c1-15(20(21,22)23)29-9-11-30(12-10-29)19(24-13-17-7-5-4-6-8-17)25-14-18-27-26-16(2)28(18)3/h4-8,15H,9-14H2,1-3H3,(H,24,25).
What are the key properties of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 423.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).