2H-benzotriazol-4-yl-methyl-oxoazanium

C7H7N4O+ — CID 142034313

IUPAC2H-benzotriazol-4-yl-methyl-oxoazanium
SMILESC[N+](=O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H7N4O/c1-11(12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)/q+1
InChIKeyDERJHAVEEJIIIN-UHFFFAOYSA-N
MW163.16 g/mol
LogP1.00
Rot. Bonds1

About 2H-benzotriazol-4-yl-methyl-oxoazanium

2H-benzotriazol-4-yl-methyl-oxoazanium (PubChem CID 142034313) has the molecular formula C7H7N4O+ and a molecular weight of 163.16 g/mol. Its IUPAC name is 2H-benzotriazol-4-yl-methyl-oxoazanium.

Molecular Properties

Compound Name2H-benzotriazol-4-yl-methyl-oxoazanium
PubChem CID142034313
Molecular FormulaC7H7N4O+
Molecular Weight163.16 g/mol
Exact Mass163.06
IUPAC Name2H-benzotriazol-4-yl-methyl-oxoazanium
SMILESC[N+](=O)c1cccc2n[nH]nc12
InChIInChI=1S/C7H7N4O/c1-11(12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)/q+1
InChIKeyDERJHAVEEJIIIN-UHFFFAOYSA-N
XLogP1.00
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-yl-methyl-oxoazanium?
The IUPAC name of 2H-benzotriazol-4-yl-methyl-oxoazanium (CID 142034313) is 2H-benzotriazol-4-yl-methyl-oxoazanium.
What is the SMILES notation for 2H-benzotriazol-4-yl-methyl-oxoazanium?
The canonical SMILES for 2H-benzotriazol-4-yl-methyl-oxoazanium is C[N+](=O)c1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-yl-methyl-oxoazanium?
The InChIKey is DERJHAVEEJIIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N4O/c1-11(12)6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)/q+1.
What are the key properties of 2H-benzotriazol-4-yl-methyl-oxoazanium?
2H-benzotriazol-4-yl-methyl-oxoazanium has a molecular weight of 163.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-yl-methyl-oxoazanium is sourced from PubChem (CID 142034313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).