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

C19H21FN6 — CID 111307644

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN6/c1-21-19(25(2)13-15-8-10-16(20)11-9-15)22-12-18-24-23-14-26(18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,21,22)
InChIKeyPPRIIQZISIAUDJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.61
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111307644) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111307644
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C19H21FN6/c1-21-19(25(2)13-15-8-10-16(20)11-9-15)22-12-18-24-23-14-26(18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,21,22)
InChIKeyPPRIIQZISIAUDJ-UHFFFAOYSA-N
XLogP2.61
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111288488
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483917
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111298992
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111307826
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine
CID 119132102
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-benzyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110951849
1-benzyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110951588

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111307644) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1nncn1-c1ccccc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PPRIIQZISIAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c1-21-19(25(2)13-15-8-10-16(20)11-9-15)22-12-18-24-23-14-26(18)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 352.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).