1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C17H26FIN6 — CID 111624921

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C17H25FN6.HI/c1-12-22-23-15(24(12)5)10-20-16(19-4)21-11-17(2,3)13-7-6-8-14(18)9-13;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyAIZRBGIGGNPTHD-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.52
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111624921) has the molecular formula C17H26FIN6 and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111624921
Molecular FormulaC17H26FIN6
Molecular Weight460.34 g/mol
Exact Mass460.12
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C17H25FN6.HI/c1-12-22-23-15(24(12)5)10-20-16(19-4)21-11-17(2,3)13-7-6-8-14(18)9-13;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyAIZRBGIGGNPTHD-UHFFFAOYSA-N
XLogP2.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.52
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624893
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625611
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
CID 111694255
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111624724
1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111902671
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111625491
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889833
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111625313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609935

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111624921) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nnc(C)n1C)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is AIZRBGIGGNPTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6.HI/c1-12-22-23-15(24(12)5)10-20-16(19-4)21-11-17(2,3)13-7-6-8-14(18)9-13;/h6-9H,10-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 460.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111624921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).