5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane

C9H14N4 — CID 15663642

IUPAC5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
SMILESc1ncn(C23CCCN(CC2)C3)n1
InChIInChI=1S/C9H14N4/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9/h7-8H,1-6H2
InChIKeyFWCOTSXBFYUCMQ-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.47
Rot. Bonds1

About 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane

5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane (PubChem CID 15663642) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
PubChem CID15663642
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
SMILESc1ncn(C23CCCN(CC2)C3)n1
InChIInChI=1S/C9H14N4/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9/h7-8H,1-6H2
InChIKeyFWCOTSXBFYUCMQ-UHFFFAOYSA-N
XLogP0.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane?
The IUPAC name of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane (CID 15663642) is 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane.
What is the SMILES notation for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane?
The canonical SMILES for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane is c1ncn(C23CCCN(CC2)C3)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane?
The InChIKey is FWCOTSXBFYUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9/h7-8H,1-6H2.
What are the key properties of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane?
5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane has a molecular weight of 178.24 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane is sourced from PubChem (CID 15663642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).