5-isocyanobenzotriazole-1-carbonitrile

C8H3N5 — CID 140846048

IUPAC5-isocyanobenzotriazole-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)nnn2C#N
InChIInChI=1S/C8H3N5/c1-10-6-2-3-8-7(4-6)11-12-13(8)5-9/h2-4H
InChIKeyVSGJZHAUAJNANW-UHFFFAOYSA-N
MW169.15 g/mol
LogP1.31
Rot. Bonds

About 5-isocyanobenzotriazole-1-carbonitrile

5-isocyanobenzotriazole-1-carbonitrile (PubChem CID 140846048) has the molecular formula C8H3N5 and a molecular weight of 169.15 g/mol. Its IUPAC name is 5-isocyanobenzotriazole-1-carbonitrile.

Molecular Properties

Compound Name5-isocyanobenzotriazole-1-carbonitrile
PubChem CID140846048
Molecular FormulaC8H3N5
Molecular Weight169.15 g/mol
Exact Mass169.04
IUPAC Name5-isocyanobenzotriazole-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)nnn2C#N
InChIInChI=1S/C8H3N5/c1-10-6-2-3-8-7(4-6)11-12-13(8)5-9/h2-4H
InChIKeyVSGJZHAUAJNANW-UHFFFAOYSA-N
XLogP1.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-isocyanobenzotriazole
CID 140846004
5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
1-benzyl-5-isocyanobenzotriazole
CID 140845977
(6-isocyanobenzotriazol-1-yl)-trimethylsilane
CID 140846041
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
1-tert-butyl-5-isocyanobenzimidazole
CID 140846005
1-ethyl-5-isocyanobenzimidazole
CID 140845990
2-fluoro-4-isocyanobenzonitrile
CID 58972991
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
1-benzyl-5-isocyanobenzimidazole
CID 140845939
5-fluoro-1-(isocyanomethyl)benzotriazole
CID 140845936

Frequently Asked Questions

What is the IUPAC name of 5-isocyanobenzotriazole-1-carbonitrile?
The IUPAC name of 5-isocyanobenzotriazole-1-carbonitrile (CID 140846048) is 5-isocyanobenzotriazole-1-carbonitrile.
What is the SMILES notation for 5-isocyanobenzotriazole-1-carbonitrile?
The canonical SMILES for 5-isocyanobenzotriazole-1-carbonitrile is [C-]#[N+]c1ccc2c(c1)nnn2C#N.
What is the InChIKey of 5-isocyanobenzotriazole-1-carbonitrile?
The InChIKey is VSGJZHAUAJNANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N5/c1-10-6-2-3-8-7(4-6)11-12-13(8)5-9/h2-4H.
What are the key properties of 5-isocyanobenzotriazole-1-carbonitrile?
5-isocyanobenzotriazole-1-carbonitrile has a molecular weight of 169.15 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanobenzotriazole-1-carbonitrile is sourced from PubChem (CID 140846048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).