1-(methylamino)benzotriazole-4-carbaldehyde

C8H8N4O — CID 174672383

IUPAC1-(methylamino)benzotriazole-4-carbaldehyde
SMILESCNn1nnc2c(C=O)cccc21
InChIInChI=1S/C8H8N4O/c1-9-12-7-4-2-3-6(5-13)8(7)10-11-12/h2-5,9H,1H3
InChIKeyGNJYHQBLXQYVMB-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.42
Rot. Bonds2

About 1-(methylamino)benzotriazole-4-carbaldehyde

1-(methylamino)benzotriazole-4-carbaldehyde (PubChem CID 174672383) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(methylamino)benzotriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(methylamino)benzotriazole-4-carbaldehyde
PubChem CID174672383
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(methylamino)benzotriazole-4-carbaldehyde
SMILESCNn1nnc2c(C=O)cccc21
InChIInChI=1S/C8H8N4O/c1-9-12-7-4-2-3-6(5-13)8(7)10-11-12/h2-5,9H,1H3
InChIKeyGNJYHQBLXQYVMB-UHFFFAOYSA-N
XLogP0.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(methylamino)benzotriazole-4-carbaldehyde 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 1-(methylamino)benzotriazole-4-carbaldehyde?
The IUPAC name of 1-(methylamino)benzotriazole-4-carbaldehyde (CID 174672383) is 1-(methylamino)benzotriazole-4-carbaldehyde.
What is the SMILES notation for 1-(methylamino)benzotriazole-4-carbaldehyde?
The canonical SMILES for 1-(methylamino)benzotriazole-4-carbaldehyde is CNn1nnc2c(C=O)cccc21.
What is the InChIKey of 1-(methylamino)benzotriazole-4-carbaldehyde?
The InChIKey is GNJYHQBLXQYVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-9-12-7-4-2-3-6(5-13)8(7)10-11-12/h2-5,9H,1H3.
What are the key properties of 1-(methylamino)benzotriazole-4-carbaldehyde?
1-(methylamino)benzotriazole-4-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)benzotriazole-4-carbaldehyde is sourced from PubChem (CID 174672383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).