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

C16H21N5 — CID 121225849

IUPAC5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(Cn2nncc2C2CCC3NNCC3C2)cc1
InChIInChI=1S/C16H21N5/c1-2-4-12(5-3-1)11-21-16(10-18-20-21)13-6-7-15-14(8-13)9-17-19-15/h1-5,10,13-15,17,19H,6-9,11H2
InChIKeyCZFTZIUXTFBLMP-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.69
Rot. Bonds3

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

5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 121225849) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID121225849
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESc1ccc(Cn2nncc2C2CCC3NNCC3C2)cc1
InChIInChI=1S/C16H21N5/c1-2-4-12(5-3-1)11-21-16(10-18-20-21)13-6-7-15-14(8-13)9-17-19-15/h1-5,10,13-15,17,19H,6-9,11H2
InChIKeyCZFTZIUXTFBLMP-UHFFFAOYSA-N
XLogP1.69
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 121225849) is 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is c1ccc(Cn2nncc2C2CCC3NNCC3C2)cc1.
What is the InChIKey of 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is CZFTZIUXTFBLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-2-4-12(5-3-1)11-21-16(10-18-20-21)13-6-7-15-14(8-13)9-17-19-15/h1-5,10,13-15,17,19H,6-9,11H2.
What are the key properties of 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 283.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyltriazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 121225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).