4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

C17H26BrN7S — CID 111361045

IUPAC4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C17H26BrN7S/c1-4-19-17(20-11-16-22-21-13(2)23(16)3)25-9-7-24(8-10-25)12-14-5-6-15(18)26-14/h5-6H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyPDCNUTKZVWUCOX-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.23
Rot. Bonds5

About 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide

4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 111361045) has the molecular formula C17H26BrN7S and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID111361045
Molecular FormulaC17H26BrN7S
Molecular Weight440.42 g/mol
Exact Mass439.12
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C17H26BrN7S/c1-4-19-17(20-11-16-22-21-13(2)23(16)3)25-9-7-24(8-10-25)12-14-5-6-15(18)26-14/h5-6H,4,7-12H2,1-3H3,(H,19,20)
InChIKeyPDCNUTKZVWUCOX-UHFFFAOYSA-N
XLogP2.23
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-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

4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165296
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111419689
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111378434
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111367543
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111347562
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111327094

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide (CID 111361045) is 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is PDCNUTKZVWUCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN7S/c1-4-19-17(20-11-16-22-21-13(2)23(16)3)25-9-7-24(8-10-25)12-14-5-6-15(18)26-14/h5-6H,4,7-12H2,1-3H3,(H,19,20).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 440.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 111361045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).