2-[2-(1-isocyanatocyclobutyl)phenyl]triazole

C13H12N4O — CID 117353108

IUPAC2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
SMILESO=C=NC1(c2ccccc2-n2nccn2)CCC1
InChIInChI=1S/C13H12N4O/c18-10-14-13(6-3-7-13)11-4-1-2-5-12(11)17-15-8-9-16-17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyQLKFRLWMSUHFMH-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.98
Rot. Bonds3

About 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole

2-[2-(1-isocyanatocyclobutyl)phenyl]triazole (PubChem CID 117353108) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole.

Molecular Properties

Compound Name2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
PubChem CID117353108
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
SMILESO=C=NC1(c2ccccc2-n2nccn2)CCC1
InChIInChI=1S/C13H12N4O/c18-10-14-13(6-3-7-13)11-4-1-2-5-12(11)17-15-8-9-16-17/h1-2,4-5,8-9H,3,6-7H2
InChIKeyQLKFRLWMSUHFMH-UHFFFAOYSA-N
XLogP1.98
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole?
The IUPAC name of 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole (CID 117353108) is 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole.
What is the SMILES notation for 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole?
The canonical SMILES for 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole is O=C=NC1(c2ccccc2-n2nccn2)CCC1.
What is the InChIKey of 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole?
The InChIKey is QLKFRLWMSUHFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-10-14-13(6-3-7-13)11-4-1-2-5-12(11)17-15-8-9-16-17/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole?
2-[2-(1-isocyanatocyclobutyl)phenyl]triazole has a molecular weight of 240.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-isocyanatocyclobutyl)phenyl]triazole is sourced from PubChem (CID 117353108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).