3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine

C12H15N3 — CID 66489683

IUPAC3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(C2NN=C3CCCCN32)cc1
InChIInChI=1S/C12H15N3/c1-2-6-10(7-3-1)12-14-13-11-8-4-5-9-15(11)12/h1-3,6-7,12,14H,4-5,8-9H2
InChIKeyBRPBQFFECGJVMV-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.09
Rot. Bonds1

About 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine

3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66489683) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66489683
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccc(C2NN=C3CCCCN32)cc1
InChIInChI=1S/C12H15N3/c1-2-6-10(7-3-1)12-14-13-11-8-4-5-9-15(11)12/h1-3,6-7,12,14H,4-5,8-9H2
InChIKeyBRPBQFFECGJVMV-UHFFFAOYSA-N
XLogP2.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 66489683) is 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine is c1ccc(C2NN=C3CCCCN32)cc1.
What is the InChIKey of 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BRPBQFFECGJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-6-10(7-3-1)12-14-13-11-8-4-5-9-15(11)12/h1-3,6-7,12,14H,4-5,8-9H2.
What are the key properties of 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 201.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66489683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).