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

C21H34FIN6OS — CID 111684875

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H33FN6OS.HI/c1-15(2)14-28-19(26-27-21(28)30-5)11-8-12-24-20(23-4)25-13-16(3)29-18-10-7-6-9-17(18)22;/h6-7,9-10,15-16H,8,11-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyRAGQWPSULYKIRN-UHFFFAOYSA-N
MW564.51 g/mol
LogP3.98
Rot. Bonds11

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

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111684875) has the molecular formula C21H34FIN6OS and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
PubChem CID111684875
Molecular FormulaC21H34FIN6OS
Molecular Weight564.51 g/mol
Exact Mass564.15
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H33FN6OS.HI/c1-15(2)14-28-19(26-27-21(28)30-5)11-8-12-24-20(23-4)25-13-16(3)29-18-10-7-6-9-17(18)22;/h6-7,9-10,15-16H,8,11-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyRAGQWPSULYKIRN-UHFFFAOYSA-N
XLogP3.98
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111681887
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111891388
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111622661
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111891389
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372513
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111902859
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171650
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629373
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111684875) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The InChIKey is RAGQWPSULYKIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6OS.HI/c1-15(2)14-28-19(26-27-21(28)30-5)11-8-12-24-20(23-4)25-13-16(3)29-18-10-7-6-9-17(18)22;/h6-7,9-10,15-16H,8,11-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 564.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111684875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).