7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene

C21H20FN5 — CID 71270557

IUPAC7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
SMILESCn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1
InChIInChI=1S/C21H20FN5/c1-27-21(24-12-25-27)19-16-7-8-23-11-14-9-15(22)10-17(18(14)16)26-20(19)13-5-3-2-4-6-13/h2-6,9-12,19-20,23,26H,7-8H2,1H3
InChIKeyUFAQZAFFLVSFPT-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.79
Rot. Bonds2

About 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene

7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene (PubChem CID 71270557) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene.

Molecular Properties

Compound Name7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
PubChem CID71270557
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
SMILESCn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1
InChIInChI=1S/C21H20FN5/c1-27-21(24-12-25-27)19-16-7-8-23-11-14-9-15(22)10-17(18(14)16)26-20(19)13-5-3-2-4-6-13/h2-6,9-12,19-20,23,26H,7-8H2,1H3
InChIKeyUFAQZAFFLVSFPT-UHFFFAOYSA-N
XLogP1.79
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The IUPAC name of 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene (CID 71270557) is 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene.
What is the SMILES notation for 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The canonical SMILES for 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene is Cn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1.
What is the InChIKey of 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The InChIKey is UFAQZAFFLVSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-27-21(24-12-25-27)19-16-7-8-23-11-14-9-15(22)10-17(18(14)16)26-20(19)13-5-3-2-4-6-13/h2-6,9-12,19-20,23,26H,7-8H2,1H3.
What are the key properties of 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene has a molecular weight of 361.42 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene is sourced from PubChem (CID 71270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).