3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

C14H16N6 — CID 138975858

IUPAC3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILES[N-]=[N+]=NCc1ccccc1-n1nnc2c1CCCCC2
InChIInChI=1S/C14H16N6/c15-18-16-10-11-6-4-5-8-13(11)20-14-9-3-1-2-7-12(14)17-19-20/h4-6,8H,1-3,7,9-10H2
InChIKeyZAPYJXWNGSULBP-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.35
Rot. Bonds3

About 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole

3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (PubChem CID 138975858) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.

Molecular Properties

Compound Name3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
PubChem CID138975858
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
SMILES[N-]=[N+]=NCc1ccccc1-n1nnc2c1CCCCC2
InChIInChI=1S/C14H16N6/c15-18-16-10-11-6-4-5-8-13(11)20-14-9-3-1-2-7-12(14)17-19-20/h4-6,8H,1-3,7,9-10H2
InChIKeyZAPYJXWNGSULBP-UHFFFAOYSA-N
XLogP3.35
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The IUPAC name of 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole (CID 138975858) is 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole.
What is the SMILES notation for 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The canonical SMILES for 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is [N-]=[N+]=NCc1ccccc1-n1nnc2c1CCCCC2.
What is the InChIKey of 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
The InChIKey is ZAPYJXWNGSULBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c15-18-16-10-11-6-4-5-8-13(11)20-14-9-3-1-2-7-12(14)17-19-20/h4-6,8H,1-3,7,9-10H2.
What are the key properties of 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole?
3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole has a molecular weight of 268.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azidomethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole is sourced from PubChem (CID 138975858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).