3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

C24H39IN6S — CID 111724730

IUPAC3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H38N6S.HI/c1-5-25-23(29-15-13-21(18-29)16-20-10-7-6-8-11-20)26-14-9-12-22-27-28-24(31-4)30(22)17-19(2)3;/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H,25,26);1H
InChIKeyQAQRAQPCRWLVFI-UHFFFAOYSA-N
MW570.59 g/mol
LogP4.74
Rot. Bonds10

About 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724730) has the molecular formula C24H39IN6S and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724730
Molecular FormulaC24H39IN6S
Molecular Weight570.59 g/mol
Exact Mass570.20
IUPAC Name3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H38N6S.HI/c1-5-25-23(29-15-13-21(18-29)16-20-10-7-6-8-11-20)26-14-9-12-22-27-28-24(31-4)30(22)17-19(2)3;/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H,25,26);1H
InChIKeyQAQRAQPCRWLVFI-UHFFFAOYSA-N
XLogP4.74
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
CID 111734181
ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157476
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N'-methyl-3-(2-methylpropyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734760
3-benzyl-N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725396
2-benzyl-1-ethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110954617
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-benzyl-N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide
CID 111725655
4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
CID 110935010

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111724730) is 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QAQRAQPCRWLVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6S.HI/c1-5-25-23(29-15-13-21(18-29)16-20-10-7-6-8-11-20)26-14-9-12-22-27-28-24(31-4)30(22)17-19(2)3;/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H,25,26);1H.
What are the key properties of 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 570.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).