3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C14H18N6 — CID 123132973

IUPAC3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESc1ccc(C2NNC3CNC(n4cncn4)CC32)cc1
InChIInChI=1S/C14H18N6/c1-2-4-10(5-3-1)14-11-6-13(20-9-15-8-17-20)16-7-12(11)18-19-14/h1-5,8-9,11-14,16,18-19H,6-7H2
InChIKeyVLZVSVUYJGPOFF-UHFFFAOYSA-N
MW270.34 g/mol
LogP0.60
Rot. Bonds2

About 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 123132973) has the molecular formula C14H18N6 and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID123132973
Molecular FormulaC14H18N6
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESc1ccc(C2NNC3CNC(n4cncn4)CC32)cc1
InChIInChI=1S/C14H18N6/c1-2-4-10(5-3-1)14-11-6-13(20-9-15-8-17-20)16-7-12(11)18-19-14/h1-5,8-9,11-14,16,18-19H,6-7H2
InChIKeyVLZVSVUYJGPOFF-UHFFFAOYSA-N
XLogP0.60
TPSA66.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 123132973) is 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is c1ccc(C2NNC3CNC(n4cncn4)CC32)cc1.
What is the InChIKey of 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VLZVSVUYJGPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6/c1-2-4-10(5-3-1)14-11-6-13(20-9-15-8-17-20)16-7-12(11)18-19-14/h1-5,8-9,11-14,16,18-19H,6-7H2.
What are the key properties of 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 270.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(1,2,4-triazol-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 123132973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).