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

C15H21FN6 — CID 111512976

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H21FN6/c1-17-15(19-10-13-4-6-14(16)7-5-13)18-8-2-3-9-22-11-20-21-12-22/h4-7,11-12H,2-3,8-10H2,1H3,(H2,17,18,19)
InChIKeyNGQMYOWLOCJSFZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.56
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111512976) has the molecular formula C15H21FN6 and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111512976
Molecular FormulaC15H21FN6
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCc1ccc(F)cc1
InChIInChI=1S/C15H21FN6/c1-17-15(19-10-13-4-6-14(16)7-5-13)18-8-2-3-9-22-11-20-21-12-22/h4-7,11-12H,2-3,8-10H2,1H3,(H2,17,18,19)
InChIKeyNGQMYOWLOCJSFZ-UHFFFAOYSA-N
XLogP1.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.56
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'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530956
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233327
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530917
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111512976) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(\NCCCCn1cnnc1)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is NGQMYOWLOCJSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN6/c1-17-15(19-10-13-4-6-14(16)7-5-13)18-8-2-3-9-22-11-20-21-12-22/h4-7,11-12H,2-3,8-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 304.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111512976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).