4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole

C11H13N5O — CID 167832100

IUPAC4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole
SMILESCc1ocnc1-c1nc(N2CC3CC3C2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-6-9(12-5-17-6)10-13-11(15-14-10)16-3-7-2-8(7)4-16/h5,7-8H,2-4H2,1H3,(H,13,14,15)
InChIKeyGWDOKMFJMJNQMF-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.22
Rot. Bonds2

About 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole

4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole (PubChem CID 167832100) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole
PubChem CID167832100
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole
SMILESCc1ocnc1-c1nc(N2CC3CC3C2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-6-9(12-5-17-6)10-13-11(15-14-10)16-3-7-2-8(7)4-16/h5,7-8H,2-4H2,1H3,(H,13,14,15)
InChIKeyGWDOKMFJMJNQMF-UHFFFAOYSA-N
XLogP1.22
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole?
The IUPAC name of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole (CID 167832100) is 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole is Cc1ocnc1-c1nc(N2CC3CC3C2)n[nH]1.
What is the InChIKey of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole?
The InChIKey is GWDOKMFJMJNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-6-9(12-5-17-6)10-13-11(15-14-10)16-3-7-2-8(7)4-16/h5,7-8H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole?
4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole has a molecular weight of 231.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 167832100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).