2-amino-2-(2H-benzotriazol-4-yl)acetonitrile

C8H7N5 — CID 69351110

IUPAC2-amino-2-(2H-benzotriazol-4-yl)acetonitrile
SMILESN#CC(N)c1cccc2n[nH]nc12
InChIInChI=1S/C8H7N5/c9-4-6(10)5-2-1-3-7-8(5)12-13-11-7/h1-3,6H,10H2,(H,11,12,13)
InChIKeyLCEVJDHXHWRABY-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.48
Rot. Bonds1

About 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile

2-amino-2-(2H-benzotriazol-4-yl)acetonitrile (PubChem CID 69351110) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(2H-benzotriazol-4-yl)acetonitrile
PubChem CID69351110
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name2-amino-2-(2H-benzotriazol-4-yl)acetonitrile
SMILESN#CC(N)c1cccc2n[nH]nc12
InChIInChI=1S/C8H7N5/c9-4-6(10)5-2-1-3-7-8(5)12-13-11-7/h1-3,6H,10H2,(H,11,12,13)
InChIKeyLCEVJDHXHWRABY-UHFFFAOYSA-N
XLogP0.48
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile?
The IUPAC name of 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile (CID 69351110) is 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile.
What is the SMILES notation for 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile?
The canonical SMILES for 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile is N#CC(N)c1cccc2n[nH]nc12.
What is the InChIKey of 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile?
The InChIKey is LCEVJDHXHWRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c9-4-6(10)5-2-1-3-7-8(5)12-13-11-7/h1-3,6H,10H2,(H,11,12,13).
What are the key properties of 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile?
2-amino-2-(2H-benzotriazol-4-yl)acetonitrile has a molecular weight of 173.18 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2H-benzotriazol-4-yl)acetonitrile is sourced from PubChem (CID 69351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).