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

C21H40N6S — CID 111734181

IUPACN-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H40N6S/c1-7-22-20(26-12-10-18(15-26)13-16(2)3)23-11-8-9-19-24-25-21(28-6)27(19)14-17(4)5/h16-18H,7-15H2,1-6H3,(H,22,23)
InChIKeyZDXBLAONBDJANB-UHFFFAOYSA-N
MW408.66 g/mol
LogP3.92
Rot. Bonds10

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

N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide (PubChem CID 111734181) has the molecular formula C21H40N6S and a molecular weight of 408.66 g/mol. Its IUPAC name is N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
PubChem CID111734181
Molecular FormulaC21H40N6S
Molecular Weight408.66 g/mol
Exact Mass408.30
IUPAC NameN-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H40N6S/c1-7-22-20(26-12-10-18(15-26)13-16(2)3)23-11-8-9-19-24-25-21(28-6)27(19)14-17(4)5/h16-18H,7-15H2,1-6H3,(H,22,23)
InChIKeyZDXBLAONBDJANB-UHFFFAOYSA-N
XLogP3.92
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 53.92
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'}

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Related Compounds

3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724730
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
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
N-ethyl-3-(2-methylpropyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111734711
4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
CID 110935010
1-cyclohexyl-3-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110959045
1-(3-methylbutyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069836
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734061
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111402012
N-ethyl-3-(2-methylpropyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734024
1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069882
N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726907

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide (CID 111734181) is N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)N1CCC(CC(C)C)C1.
What is the InChIKey of N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide?
The InChIKey is ZDXBLAONBDJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6S/c1-7-22-20(26-12-10-18(15-26)13-16(2)3)23-11-8-9-19-24-25-21(28-6)27(19)14-17(4)5/h16-18H,7-15H2,1-6H3,(H,22,23).
What are the key properties of N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide has a molecular weight of 408.66 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).