N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide

C19H26N6O2 — CID 121225854

IUPACN-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1NNC2CCC(c3cn(Cc4ccccc4)nn3)CC21
InChIInChI=1S/C19H26N6O2/c1-27-12-18(26)20-19-15-9-14(7-8-16(15)21-23-19)17-11-25(24-22-17)10-13-5-3-2-4-6-13/h2-6,11,14-16,19,21,23H,7-10,12H2,1H3,(H,20,26)
InChIKeyHYIPMCMYHQSKPS-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.78
Rot. Bonds6

About N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide

N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide (PubChem CID 121225854) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide
PubChem CID121225854
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC NameN-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1NNC2CCC(c3cn(Cc4ccccc4)nn3)CC21
InChIInChI=1S/C19H26N6O2/c1-27-12-18(26)20-19-15-9-14(7-8-16(15)21-23-19)17-11-25(24-22-17)10-13-5-3-2-4-6-13/h2-6,11,14-16,19,21,23H,7-10,12H2,1H3,(H,20,26)
InChIKeyHYIPMCMYHQSKPS-UHFFFAOYSA-N
XLogP0.78
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide (CID 121225854) is N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide is COCC(=O)NC1NNC2CCC(c3cn(Cc4ccccc4)nn3)CC21.
What is the InChIKey of N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide?
The InChIKey is HYIPMCMYHQSKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-27-12-18(26)20-19-15-9-14(7-8-16(15)21-23-19)17-11-25(24-22-17)10-13-5-3-2-4-6-13/h2-6,11,14-16,19,21,23H,7-10,12H2,1H3,(H,20,26).
What are the key properties of N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide?
N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide has a molecular weight of 370.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 121225854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).