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

C22H22FN5 — CID 71270063

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
SMILESCCn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1
InChIInChI=1S/C22H22FN5/c1-2-28-22(25-13-26-28)20-17-8-9-24-12-15-10-16(23)11-18(19(15)17)27-21(20)14-6-4-3-5-7-14/h3-7,10-13,20-21,24,27H,2,8-9H2,1H3
InChIKeyUOJJEYWXQGYLGZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.27
Rot. Bonds3

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

2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene (PubChem CID 71270063) has the molecular formula C22H22FN5 and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
PubChem CID71270063
Molecular FormulaC22H22FN5
Molecular Weight375.45 g/mol
Exact Mass375.19
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene
SMILESCCn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1
InChIInChI=1S/C22H22FN5/c1-2-28-22(25-13-26-28)20-17-8-9-24-12-15-10-16(23)11-18(19(15)17)27-21(20)14-6-4-3-5-7-14/h3-7,10-13,20-21,24,27H,2,8-9H2,1H3
InChIKeyUOJJEYWXQGYLGZ-UHFFFAOYSA-N
XLogP2.27
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene (CID 71270063) is 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene is CCn1ncnc1C1C2=c3c(cc(F)cc3=CNCC2)NC1c1ccccc1.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
The InChIKey is UOJJEYWXQGYLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5/c1-2-28-22(25-13-26-28)20-17-8-9-24-12-15-10-16(23)11-18(19(15)17)27-21(20)14-6-4-3-5-7-14/h3-7,10-13,20-21,24,27H,2,8-9H2,1H3.
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene?
2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene has a molecular weight of 375.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-3-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,7,9-tetraene is sourced from PubChem (CID 71270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).