1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine

C23H36N6OS — CID 111418415

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C23H36N6OS/c1-3-24-22(26-17-10-18-30-20-13-5-4-6-14-20)25-16-9-15-21-27-28-23(31-2)29(21)19-11-7-8-12-19/h4-6,13-14,19H,3,7-12,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyFYEKGPWJUZGUKK-UHFFFAOYSA-N
MW444.65 g/mol
LogP4.07
Rot. Bonds12

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine (PubChem CID 111418415) has the molecular formula C23H36N6OS and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
PubChem CID111418415
Molecular FormulaC23H36N6OS
Molecular Weight444.65 g/mol
Exact Mass444.27
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C23H36N6OS/c1-3-24-22(26-17-10-18-30-20-13-5-4-6-14-20)25-16-9-15-21-27-28-23(31-2)29(21)19-11-7-8-12-19/h4-6,13-14,19H,3,7-12,15-18H2,1-2H3,(H2,24,25,26)
InChIKeyFYEKGPWJUZGUKK-UHFFFAOYSA-N
XLogP4.07
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.07
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'}

Analyze 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine with MolForge

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Related Compounds

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273138
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111869844
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949081
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582400
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532313
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718402
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938561
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712995
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55429921

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine (CID 111418415) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine is CCN/C(=N\CCCOc1ccccc1)NCCCc1nnc(SC)n1C1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine?
The InChIKey is FYEKGPWJUZGUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6OS/c1-3-24-22(26-17-10-18-30-20-13-5-4-6-14-20)25-16-9-15-21-27-28-23(31-2)29(21)19-11-7-8-12-19/h4-6,13-14,19H,3,7-12,15-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine has a molecular weight of 444.65 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111418415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).