4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole

C9H10ClN3O — CID 83182389

IUPAC4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
SMILESCC(Cl)c1cn(Cc2ccoc2)nn1
InChIInChI=1S/C9H10ClN3O/c1-7(10)9-5-13(12-11-9)4-8-2-3-14-6-8/h2-3,5-7H,4H2,1H3
InChIKeyZGDIXIPMSCOUDQ-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.22
Rot. Bonds3

About 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole

4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole (PubChem CID 83182389) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
PubChem CID83182389
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
SMILESCC(Cl)c1cn(Cc2ccoc2)nn1
InChIInChI=1S/C9H10ClN3O/c1-7(10)9-5-13(12-11-9)4-8-2-3-14-6-8/h2-3,5-7H,4H2,1H3
InChIKeyZGDIXIPMSCOUDQ-UHFFFAOYSA-N
XLogP2.22
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole (CID 83182389) is 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole is CC(Cl)c1cn(Cc2ccoc2)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole?
The InChIKey is ZGDIXIPMSCOUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-7(10)9-5-13(12-11-9)4-8-2-3-14-6-8/h2-3,5-7H,4H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole?
4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole has a molecular weight of 211.65 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole is sourced from PubChem (CID 83182389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).