3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C25H28N8 — CID 121225852

IUPAC3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(Cn2cc(C3CCC4NNC(c5cn(Cc6ccccc6)nn5)C4C3)nn2)cc1
InChIInChI=1S/C25H28N8/c1-3-7-18(8-4-1)14-32-16-23(27-30-32)20-11-12-22-21(13-20)25(29-26-22)24-17-33(31-28-24)15-19-9-5-2-6-10-19/h1-10,16-17,20-22,25-26,29H,11-15H2
InChIKeyNOCWGUUVYNOJMX-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.07
Rot. Bonds6

About 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 121225852) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID121225852
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(Cn2cc(C3CCC4NNC(c5cn(Cc6ccccc6)nn5)C4C3)nn2)cc1
InChIInChI=1S/C25H28N8/c1-3-7-18(8-4-1)14-32-16-23(27-30-32)20-11-12-22-21(13-20)25(29-26-22)24-17-33(31-28-24)15-19-9-5-2-6-10-19/h1-10,16-17,20-22,25-26,29H,11-15H2
InChIKeyNOCWGUUVYNOJMX-UHFFFAOYSA-N
XLogP3.07
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 121225852) is 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is c1ccc(Cn2cc(C3CCC4NNC(c5cn(Cc6ccccc6)nn5)C4C3)nn2)cc1.
What is the InChIKey of 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is NOCWGUUVYNOJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-3-7-18(8-4-1)14-32-16-23(27-30-32)20-11-12-22-21(13-20)25(29-26-22)24-17-33(31-28-24)15-19-9-5-2-6-10-19/h1-10,16-17,20-22,25-26,29H,11-15H2.
What are the key properties of 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 440.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 121225852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).