1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C15H22FIN6 — CID 111530956

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCc1cccc(F)c1.I
InChIInChI=1S/C15H21FN6.HI/c1-17-15(19-10-13-5-4-6-14(16)9-13)18-7-2-3-8-22-11-20-21-12-22;/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H2,17,18,19);1H
InChIKeyFYWZUOAKVYOENB-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.18
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111530956) has the molecular formula C15H22FIN6 and a molecular weight of 432.29 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111530956
Molecular FormulaC15H22FIN6
Molecular Weight432.29 g/mol
Exact Mass432.09
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCc1cccc(F)c1.I
InChIInChI=1S/C15H21FN6.HI/c1-17-15(19-10-13-5-4-6-14(16)9-13)18-7-2-3-8-22-11-20-21-12-22;/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H2,17,18,19);1H
InChIKeyFYWZUOAKVYOENB-UHFFFAOYSA-N
XLogP2.18
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512976
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111530956) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is FYWZUOAKVYOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN6.HI/c1-17-15(19-10-13-5-4-6-14(16)9-13)18-7-2-3-8-22-11-20-21-12-22;/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 432.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111530956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).