2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

C18H35N7S — CID 111069900

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C18H35N7S/c1-5-24-11-7-8-15(24)12-21-17(19)20-10-6-9-16-22-23-18(26-4)25(16)13-14(2)3/h14-15H,5-13H2,1-4H3,(H3,19,20,21)
InChIKeyGHXSWXBIGQUAKG-UHFFFAOYSA-N
MW381.59 g/mol
LogP1.98
Rot. Bonds10

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (PubChem CID 111069900) has the molecular formula C18H35N7S and a molecular weight of 381.59 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
PubChem CID111069900
Molecular FormulaC18H35N7S
Molecular Weight381.59 g/mol
Exact Mass381.27
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCc1nnc(SC)n1CC(C)C
InChIInChI=1S/C18H35N7S/c1-5-24-11-7-8-15(24)12-21-17(19)20-10-6-9-16-22-23-18(26-4)25(16)13-14(2)3/h14-15H,5-13H2,1-4H3,(H3,19,20,21)
InChIKeyGHXSWXBIGQUAKG-UHFFFAOYSA-N
XLogP1.98
TPSA84.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(cyclopropanecarbonyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-3-carboxamide
CID 55981268
4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672864
1-(3-methylbutyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069836
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080311
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119294733
1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110935005
N-[2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 52682080
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 55448111
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine (CID 111069900) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCc1nnc(SC)n1CC(C)C.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
The InChIKey is GHXSWXBIGQUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7S/c1-5-24-11-7-8-15(24)12-21-17(19)20-10-6-9-16-22-23-18(26-4)25(16)13-14(2)3/h14-15H,5-13H2,1-4H3,(H3,19,20,21).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine has a molecular weight of 381.59 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine is sourced from PubChem (CID 111069900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).