6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C21H18FN3 — CID 709680

IUPAC6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESFc1ccc(-c2cn3nc(-c4ccccc4)n4c3c2CCCC4)cc1
InChIInChI=1S/C21H18FN3/c22-17-11-9-15(10-12-17)19-14-25-21-18(19)8-4-5-13-24(21)20(23-25)16-6-2-1-3-7-16/h1-3,6-7,9-12,14H,4-5,8,13H2
InChIKeyWRKGODAXVHPNDB-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.95
Rot. Bonds2

About 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 709680) has the molecular formula C21H18FN3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID709680
Molecular FormulaC21H18FN3
Molecular Weight331.39 g/mol
Exact Mass331.15
IUPAC Name6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESFc1ccc(-c2cn3nc(-c4ccccc4)n4c3c2CCCC4)cc1
InChIInChI=1S/C21H18FN3/c22-17-11-9-15(10-12-17)19-14-25-21-18(19)8-4-5-13-24(21)20(23-25)16-6-2-1-3-7-16/h1-3,6-7,9-12,14H,4-5,8,13H2
InChIKeyWRKGODAXVHPNDB-UHFFFAOYSA-N
XLogP4.95
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 709680) is 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is Fc1ccc(-c2cn3nc(-c4ccccc4)n4c3c2CCCC4)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is WRKGODAXVHPNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3/c22-17-11-9-15(10-12-17)19-14-25-21-18(19)8-4-5-13-24(21)20(23-25)16-6-2-1-3-7-16/h1-3,6-7,9-12,14H,4-5,8,13H2.
What are the key properties of 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 331.39 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 709680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).