5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C23H24N8O2 — CID 118712326

IUPAC5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ncn(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCn4cncn4)ccc32)n1
InChIInChI=1S/C23H24N8O2/c1-3-22-18(9-20(1)32-7-5-30-15-24-13-26-30)11-29-17-28(22)12-19-10-21(2-4-23(19)29)33-8-6-31-16-25-14-27-31/h1-4,9-10,13-16H,5-8,11-12,17H2
InChIKeyADLBICVZLFSTQS-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.33
Rot. Bonds8

About 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 118712326) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID118712326
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESc1ncn(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCn4cncn4)ccc32)n1
InChIInChI=1S/C23H24N8O2/c1-3-22-18(9-20(1)32-7-5-30-15-24-13-26-30)11-29-17-28(22)12-19-10-21(2-4-23(19)29)33-8-6-31-16-25-14-27-31/h1-4,9-10,13-16H,5-8,11-12,17H2
InChIKeyADLBICVZLFSTQS-UHFFFAOYSA-N
XLogP2.33
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 118712326) is 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is c1ncn(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCCn4cncn4)ccc32)n1.
What is the InChIKey of 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is ADLBICVZLFSTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-3-22-18(9-20(1)32-7-5-30-15-24-13-26-30)11-29-17-28(22)12-19-10-21(2-4-23(19)29)33-8-6-31-16-25-14-27-31/h1-4,9-10,13-16H,5-8,11-12,17H2.
What are the key properties of 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 444.50 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 118712326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).