benzotriazol-1-yl 3H-benzimidazole-5-carboxylate

C14H9N5O2 — CID 15959239

IUPACbenzotriazol-1-yl 3H-benzimidazole-5-carboxylate
SMILESO=C(On1nnc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
InChIKeyZVXNOBBLRBKRCE-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.58
Rot. Bonds2

About benzotriazol-1-yl 3H-benzimidazole-5-carboxylate

benzotriazol-1-yl 3H-benzimidazole-5-carboxylate (PubChem CID 15959239) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is benzotriazol-1-yl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3H-benzimidazole-5-carboxylate
PubChem CID15959239
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Namebenzotriazol-1-yl 3H-benzimidazole-5-carboxylate
SMILESO=C(On1nnc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
InChIKeyZVXNOBBLRBKRCE-UHFFFAOYSA-N
XLogP1.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl 3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3H-benzimidazole-5-carboxylate?
The IUPAC name of benzotriazol-1-yl 3H-benzimidazole-5-carboxylate (CID 15959239) is benzotriazol-1-yl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for benzotriazol-1-yl 3H-benzimidazole-5-carboxylate is O=C(On1nnc2ccccc21)c1ccc2nc[nH]c2c1.
What is the InChIKey of benzotriazol-1-yl 3H-benzimidazole-5-carboxylate?
The InChIKey is ZVXNOBBLRBKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16).
What are the key properties of benzotriazol-1-yl 3H-benzimidazole-5-carboxylate?
benzotriazol-1-yl 3H-benzimidazole-5-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 15959239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).