4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

C20H22ClN7 — CID 111066058

IUPAC4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nncn1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN7/c21-16-6-8-17(9-7-16)26-10-12-27(13-11-26)20(22)23-14-19-25-24-15-28(19)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H2,22,23)
InChIKeyCBZLXJYWLSCJTB-UHFFFAOYSA-N
MW395.90 g/mol
LogP2.56
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111066058) has the molecular formula C20H22ClN7 and a molecular weight of 395.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111066058
Molecular FormulaC20H22ClN7
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nncn1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN7/c21-16-6-8-17(9-7-16)26-10-12-27(13-11-26)20(22)23-14-19-25-24-15-28(19)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H2,22,23)
InChIKeyCBZLXJYWLSCJTB-UHFFFAOYSA-N
XLogP2.56
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 52.56
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'}

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Related Compounds

N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 111066056
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-(4-chlorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 120762630
4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111809309
2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661279
4-(4-chlorophenyl)-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111070192
4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119147445
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961
N'-ethyl-4-phenylpiperazine-1-carboximidamide
CID 55064093
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N'-(2-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 111807772

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111066058) is 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is N/C(=N\Cc1nncn1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is CBZLXJYWLSCJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7/c21-16-6-8-17(9-7-16)26-10-12-27(13-11-26)20(22)23-14-19-25-24-15-28(19)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H2,22,23).
What are the key properties of 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 395.90 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111066058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).