1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

C18H26FIN6 — CID 111361416

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1nnc2n1CCCCC2.I
InChIInChI=1S/C18H25FN6.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-17-24-23-16-9-3-2-6-12-25(16)17;/h4-5,7-8H,2-3,6,9-13H2,1H3,(H2,20,21,22);1H
InChIKeyWVYMVEKFXFRTQP-UHFFFAOYSA-N
MW472.35 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111361416) has the molecular formula C18H26FIN6 and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111361416
Molecular FormulaC18H26FIN6
Molecular Weight472.35 g/mol
Exact Mass472.12
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1nnc2n1CCCCC2.I
InChIInChI=1S/C18H25FN6.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-17-24-23-16-9-3-2-6-12-25(16)17;/h4-5,7-8H,2-3,6,9-13H2,1H3,(H2,20,21,22);1H
InChIKeyWVYMVEKFXFRTQP-UHFFFAOYSA-N
XLogP2.67
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111339027
2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848198
2-methyl-1-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111226565
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111865245
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111361927
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111217900
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111853495
2-methyl-1-(2-phenoxyethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111006177
2-methyl-1-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111197575
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111501856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111361416) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCc1nnc2n1CCCCC2.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WVYMVEKFXFRTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-17-24-23-16-9-3-2-6-12-25(16)17;/h4-5,7-8H,2-3,6,9-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 472.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).