2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile

C7H9N5 — CID 146591682

IUPAC2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile
SMILESN#CC(C1CNC1)n1ccnn1
InChIInChI=1S/C7H9N5/c8-3-7(6-4-9-5-6)12-2-1-10-11-12/h1-2,6-7,9H,4-5H2
InChIKeyPOPVOZIISBRHFW-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.44
Rot. Bonds2

About 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile

2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile (PubChem CID 146591682) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile
PubChem CID146591682
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile
SMILESN#CC(C1CNC1)n1ccnn1
InChIInChI=1S/C7H9N5/c8-3-7(6-4-9-5-6)12-2-1-10-11-12/h1-2,6-7,9H,4-5H2
InChIKeyPOPVOZIISBRHFW-UHFFFAOYSA-N
XLogP-0.44
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile?
The IUPAC name of 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile (CID 146591682) is 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile is N#CC(C1CNC1)n1ccnn1.
What is the InChIKey of 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile?
The InChIKey is POPVOZIISBRHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c8-3-7(6-4-9-5-6)12-2-1-10-11-12/h1-2,6-7,9H,4-5H2.
What are the key properties of 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile?
2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile has a molecular weight of 163.18 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-2-(triazol-1-yl)acetonitrile is sourced from PubChem (CID 146591682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).