2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone

C8H11N5O — CID 130543551

IUPAC2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CC2CC1CN2
InChIInChI=1S/C8H11N5O/c14-8(7-3-10-12-11-7)13-4-5-1-6(13)2-9-5/h3,5-6,9H,1-2,4H2,(H,10,11,12)
InChIKeyMPMYTYYELKFUEJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP-1.01
Rot. Bonds1

About 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone

2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone (PubChem CID 130543551) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone
PubChem CID130543551
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CC2CC1CN2
InChIInChI=1S/C8H11N5O/c14-8(7-3-10-12-11-7)13-4-5-1-6(13)2-9-5/h3,5-6,9H,1-2,4H2,(H,10,11,12)
InChIKeyMPMYTYYELKFUEJ-UHFFFAOYSA-N
XLogP-1.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone (CID 130543551) is 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CC2CC1CN2.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone?
The InChIKey is MPMYTYYELKFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c14-8(7-3-10-12-11-7)13-4-5-1-6(13)2-9-5/h3,5-6,9H,1-2,4H2,(H,10,11,12).
What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone?
2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone has a molecular weight of 193.21 g/mol, XLogP of -1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl(2H-triazol-4-yl)methanone is sourced from PubChem (CID 130543551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).