1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C25H23ClN4 — CID 56848109

IUPAC1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESCc1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)CC3)cn12
InChIInChI=1S/C25H23ClN4/c1-17-27-28-24-9-3-19(16-30(17)24)18-2-8-23-20(14-18)15-29-12-10-25(23,11-13-29)21-4-6-22(26)7-5-21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyKWGNNADVFYRCOK-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.25
Rot. Bonds2

About 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848109) has the molecular formula C25H23ClN4 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848109
Molecular FormulaC25H23ClN4
Molecular Weight414.94 g/mol
Exact Mass414.16
IUPAC Name1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESCc1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)CC3)cn12
InChIInChI=1S/C25H23ClN4/c1-17-27-28-24-9-3-19(16-30(17)24)18-2-8-23-20(14-18)15-29-12-10-25(23,11-13-29)21-4-6-22(26)7-5-21/h2-9,14,16H,10-13,15H2,1H3
InChIKeyKWGNNADVFYRCOK-UHFFFAOYSA-N
XLogP5.25
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848109) is 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is Cc1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)CC3)cn12.
What is the InChIKey of 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is KWGNNADVFYRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4/c1-17-27-28-24-9-3-19(16-30(17)24)18-2-8-23-20(14-18)15-29-12-10-25(23,11-13-29)21-4-6-22(26)7-5-21/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 414.94 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).