1-benzyltriazole-4-carbonyl azide

C10H8N6O — CID 122449074

IUPAC1-benzyltriazole-4-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8N6O/c11-14-13-10(17)9-7-16(15-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyMUTPULKFYZNUPK-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.78
Rot. Bonds3

About 1-benzyltriazole-4-carbonyl azide

1-benzyltriazole-4-carbonyl azide (PubChem CID 122449074) has the molecular formula C10H8N6O and a molecular weight of 228.22 g/mol. Its IUPAC name is 1-benzyltriazole-4-carbonyl azide.

Molecular Properties

Compound Name1-benzyltriazole-4-carbonyl azide
PubChem CID122449074
Molecular FormulaC10H8N6O
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name1-benzyltriazole-4-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C10H8N6O/c11-14-13-10(17)9-7-16(15-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyMUTPULKFYZNUPK-UHFFFAOYSA-N
XLogP1.78
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-benzyltriazole-4-carbonyl chloride
CID 87720228
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
(1-benzyltriazol-4-yl)-cyclohexylmethanone
CID 71763813
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
cyanomethyl 1-benzyltriazole-4-carboxylate
CID 31027649
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
1-(1-benzyltriazol-4-yl)-2-(4-nitrophenyl)ethane-1,2-dione
CID 56958684
1-benzyl-N'-(cyclopropanecarbonyl)triazole-4-carbohydrazide
CID 36706465
1-(1-benzyltriazol-4-yl)-2-(2,4-dichlorophenyl)ethanone
CID 56666169
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758

Frequently Asked Questions

What is the IUPAC name of 1-benzyltriazole-4-carbonyl azide?
The IUPAC name of 1-benzyltriazole-4-carbonyl azide (CID 122449074) is 1-benzyltriazole-4-carbonyl azide.
What is the SMILES notation for 1-benzyltriazole-4-carbonyl azide?
The canonical SMILES for 1-benzyltriazole-4-carbonyl azide is [N-]=[N+]=NC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyltriazole-4-carbonyl azide?
The InChIKey is MUTPULKFYZNUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O/c11-14-13-10(17)9-7-16(15-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyltriazole-4-carbonyl azide?
1-benzyltriazole-4-carbonyl azide has a molecular weight of 228.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyltriazole-4-carbonyl azide is sourced from PubChem (CID 122449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).