1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole

C12H12N4O — CID 45378743

IUPAC1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole
SMILES[C-]#[N+]CCn1cc(COc2ccccc2)nn1
InChIInChI=1S/C12H12N4O/c1-13-7-8-16-9-11(14-15-16)10-17-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2
InChIKeyFLLUYVDMTUMKMT-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.78
Rot. Bonds5

About 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole

1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole (PubChem CID 45378743) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole
PubChem CID45378743
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole
SMILES[C-]#[N+]CCn1cc(COc2ccccc2)nn1
InChIInChI=1S/C12H12N4O/c1-13-7-8-16-9-11(14-15-16)10-17-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2
InChIKeyFLLUYVDMTUMKMT-UHFFFAOYSA-N
XLogP1.78
TPSA44.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole?
The IUPAC name of 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole (CID 45378743) is 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole.
What is the SMILES notation for 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole?
The canonical SMILES for 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole is [C-]#[N+]CCn1cc(COc2ccccc2)nn1.
What is the InChIKey of 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole?
The InChIKey is FLLUYVDMTUMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-13-7-8-16-9-11(14-15-16)10-17-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2.
What are the key properties of 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole?
1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole has a molecular weight of 228.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-4-(phenoxymethyl)triazole is sourced from PubChem (CID 45378743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).