12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene

C20H15FN6 — CID 71270128

IUPAC12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene
SMILESCn1ncnc1C1c2nncc3cccc(c23)N=CC1c1ccc(F)cc1
InChIInChI=1S/C20H15FN6/c1-27-20(23-11-25-27)18-15(12-5-7-14(21)8-6-12)10-22-16-4-2-3-13-9-24-26-19(18)17(13)16/h2-11,15,18H,1H3
InChIKeyQFSBFDDLBZFFIV-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.53
Rot. Bonds2

About 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene

12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene (PubChem CID 71270128) has the molecular formula C20H15FN6 and a molecular weight of 358.38 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene
PubChem CID71270128
Molecular FormulaC20H15FN6
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene
SMILESCn1ncnc1C1c2nncc3cccc(c23)N=CC1c1ccc(F)cc1
InChIInChI=1S/C20H15FN6/c1-27-20(23-11-25-27)18-15(12-5-7-14(21)8-6-12)10-22-16-4-2-3-13-9-24-26-19(18)17(13)16/h2-11,15,18H,1H3
InChIKeyQFSBFDDLBZFFIV-UHFFFAOYSA-N
XLogP3.53
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene?
The IUPAC name of 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene (CID 71270128) is 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene.
What is the SMILES notation for 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene?
The canonical SMILES for 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene is Cn1ncnc1C1c2nncc3cccc(c23)N=CC1c1ccc(F)cc1.
What is the InChIKey of 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene?
The InChIKey is QFSBFDDLBZFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6/c1-27-20(23-11-25-27)18-15(12-5-7-14(21)8-6-12)10-22-16-4-2-3-13-9-24-26-19(18)17(13)16/h2-11,15,18H,1H3.
What are the key properties of 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene?
12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene has a molecular weight of 358.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-13-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8,10-hexaene is sourced from PubChem (CID 71270128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).