N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide

C23H28N6S — CID 111748894

IUPACN-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H28N6S/c1-2-24-23(25-15-22-27-26-18-29(22)20-9-5-3-6-10-20)28-14-13-19(16-28)17-30-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3,(H,24,25)
InChIKeyFFIUFUAEPWVKEB-UHFFFAOYSA-N
MW420.59 g/mol
LogP3.85
Rot. Bonds7

About N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111748894) has the molecular formula C23H28N6S and a molecular weight of 420.59 g/mol. Its IUPAC name is N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111748894
Molecular FormulaC23H28N6S
Molecular Weight420.59 g/mol
Exact Mass420.21
IUPAC NameN-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1-c1ccccc1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H28N6S/c1-2-24-23(25-15-22-27-26-18-29(22)20-9-5-3-6-10-20)28-14-13-19(16-28)17-30-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3,(H,24,25)
InChIKeyFFIUFUAEPWVKEB-UHFFFAOYSA-N
XLogP3.85
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.85
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-ethyl-3,5-dimethyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 111154067
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748926
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749678
N-ethyl-4-(oxan-2-ylmethoxy)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447622
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111749331

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide (CID 111748894) is N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nncn1-c1ccccc1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is FFIUFUAEPWVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6S/c1-2-24-23(25-15-22-27-26-18-29(22)20-9-5-3-6-10-20)28-14-13-19(16-28)17-30-21-11-7-4-8-12-21/h3-12,18-19H,2,13-17H2,1H3,(H,24,25).
What are the key properties of N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 420.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).