1-(isocyanomethyl)benzotriazole

C8H6N4 — CID 3832111

IUPAC1-(isocyanomethyl)benzotriazole
SMILES[C-]#[N+]Cn1nnc2ccccc21
InChIInChI=1S/C8H6N4/c1-9-6-12-8-5-3-2-4-7(8)10-11-12/h2-5H,6H2
InChIKeyYZTNZXMSOPEFKC-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.31
Rot. Bonds1

About 1-(isocyanomethyl)benzotriazole

1-(isocyanomethyl)benzotriazole (PubChem CID 3832111) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 1-(isocyanomethyl)benzotriazole.

Molecular Properties

Compound Name1-(isocyanomethyl)benzotriazole
PubChem CID3832111
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name1-(isocyanomethyl)benzotriazole
SMILES[C-]#[N+]Cn1nnc2ccccc21
InChIInChI=1S/C8H6N4/c1-9-6-12-8-5-3-2-4-7(8)10-11-12/h2-5H,6H2
InChIKeyYZTNZXMSOPEFKC-UHFFFAOYSA-N
XLogP1.31
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)benzotriazole?
The IUPAC name of 1-(isocyanomethyl)benzotriazole (CID 3832111) is 1-(isocyanomethyl)benzotriazole.
What is the SMILES notation for 1-(isocyanomethyl)benzotriazole?
The canonical SMILES for 1-(isocyanomethyl)benzotriazole is [C-]#[N+]Cn1nnc2ccccc21.
What is the InChIKey of 1-(isocyanomethyl)benzotriazole?
The InChIKey is YZTNZXMSOPEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-9-6-12-8-5-3-2-4-7(8)10-11-12/h2-5H,6H2.
What are the key properties of 1-(isocyanomethyl)benzotriazole?
1-(isocyanomethyl)benzotriazole has a molecular weight of 158.16 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)benzotriazole is sourced from PubChem (CID 3832111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).