benzotriazole-1-carbaldehyde

C7H5N3O — CID 576740

IUPACbenzotriazole-1-carbaldehyde
SMILESO=Cn1nnc2ccccc21
InChIInChI=1S/C7H5N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-5H
InChIKeyDVEIDGKSJOJJJU-UHFFFAOYSA-N
MW147.14 g/mol
LogP0.47
Rot. Bonds1

About benzotriazole-1-carbaldehyde

benzotriazole-1-carbaldehyde (PubChem CID 576740) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is benzotriazole-1-carbaldehyde.

Molecular Properties

Compound Namebenzotriazole-1-carbaldehyde
PubChem CID576740
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Namebenzotriazole-1-carbaldehyde
SMILESO=Cn1nnc2ccccc21
InChIInChI=1S/C7H5N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-5H
InChIKeyDVEIDGKSJOJJJU-UHFFFAOYSA-N
XLogP0.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazole-1-carbaldehyde?
The IUPAC name of benzotriazole-1-carbaldehyde (CID 576740) is benzotriazole-1-carbaldehyde.
What is the SMILES notation for benzotriazole-1-carbaldehyde?
The canonical SMILES for benzotriazole-1-carbaldehyde is O=Cn1nnc2ccccc21.
What is the InChIKey of benzotriazole-1-carbaldehyde?
The InChIKey is DVEIDGKSJOJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-5H.
What are the key properties of benzotriazole-1-carbaldehyde?
benzotriazole-1-carbaldehyde has a molecular weight of 147.14 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazole-1-carbaldehyde is sourced from PubChem (CID 576740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).