2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine

C15H13FN6 — CID 164575618

IUPAC2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C15H13FN6/c16-11-8-6-10(7-9-11)13-19-15(20-14(17)18)22(21-13)12-4-2-1-3-5-12/h1-9H,(H4,17,18,19,20,21)
InChIKeyRSULJDHLEWGFRB-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.98
Rot. Bonds3

About 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine

2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine (PubChem CID 164575618) has the molecular formula C15H13FN6 and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine
PubChem CID164575618
Molecular FormulaC15H13FN6
Molecular Weight296.31 g/mol
Exact Mass296.12
IUPAC Name2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C15H13FN6/c16-11-8-6-10(7-9-11)13-19-15(20-14(17)18)22(21-13)12-4-2-1-3-5-12/h1-9H,(H4,17,18,19,20,21)
InChIKeyRSULJDHLEWGFRB-UHFFFAOYSA-N
XLogP1.98
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine (CID 164575618) is 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine is NC(N)=Nc1nc(-c2ccc(F)cc2)nn1-c1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine?
The InChIKey is RSULJDHLEWGFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6/c16-11-8-6-10(7-9-11)13-19-15(20-14(17)18)22(21-13)12-4-2-1-3-5-12/h1-9H,(H4,17,18,19,20,21).
What are the key properties of 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine?
2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine has a molecular weight of 296.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]guanidine is sourced from PubChem (CID 164575618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).