4H-benzotriazole-5-carboxylate

C7H4N3O2- — CID 86307446

IUPAC4H-benzotriazole-5-carboxylate
SMILESO=C([O-])C1=CC=C2N=NN=C2C1
InChIInChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-2H,3H2,(H,11,12)/p-1
InChIKeySQASHPHWVSAHDM-UHFFFAOYSA-M
MW162.13 g/mol
LogP-0.23
Rot. Bonds1

About 4H-benzotriazole-5-carboxylate

4H-benzotriazole-5-carboxylate (PubChem CID 86307446) has the molecular formula C7H4N3O2- and a molecular weight of 162.13 g/mol. Its IUPAC name is 4H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Name4H-benzotriazole-5-carboxylate
PubChem CID86307446
Molecular FormulaC7H4N3O2-
Molecular Weight162.13 g/mol
Exact Mass162.03
IUPAC Name4H-benzotriazole-5-carboxylate
SMILESO=C([O-])C1=CC=C2N=NN=C2C1
InChIInChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-2H,3H2,(H,11,12)/p-1
InChIKeySQASHPHWVSAHDM-UHFFFAOYSA-M
XLogP-0.23
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4H-benzotriazole-5-carboxylate?
The IUPAC name of 4H-benzotriazole-5-carboxylate (CID 86307446) is 4H-benzotriazole-5-carboxylate.
What is the SMILES notation for 4H-benzotriazole-5-carboxylate?
The canonical SMILES for 4H-benzotriazole-5-carboxylate is O=C([O-])C1=CC=C2N=NN=C2C1.
What is the InChIKey of 4H-benzotriazole-5-carboxylate?
The InChIKey is SQASHPHWVSAHDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-2H,3H2,(H,11,12)/p-1.
What are the key properties of 4H-benzotriazole-5-carboxylate?
4H-benzotriazole-5-carboxylate has a molecular weight of 162.13 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-benzotriazole-5-carboxylate is sourced from PubChem (CID 86307446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).