3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole

C8H11Cl2N3O — CID 18347922

IUPAC3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
SMILESClC(Cl)c1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H11Cl2N3O/c9-7(10)8-11-5-13(12-8)6-3-1-2-4-14-6/h5-7H,1-4H2
InChIKeyNJRCRDIZWOMEMM-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.45
Rot. Bonds2

About 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole

3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole (PubChem CID 18347922) has the molecular formula C8H11Cl2N3O and a molecular weight of 236.10 g/mol. Its IUPAC name is 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
PubChem CID18347922
Molecular FormulaC8H11Cl2N3O
Molecular Weight236.10 g/mol
Exact Mass235.03
IUPAC Name3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
SMILESClC(Cl)c1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H11Cl2N3O/c9-7(10)8-11-5-13(12-8)6-3-1-2-4-14-6/h5-7H,1-4H2
InChIKeyNJRCRDIZWOMEMM-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.45
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 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole (CID 18347922) is 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole is ClC(Cl)c1ncn(C2CCCCO2)n1.
What is the InChIKey of 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The InChIKey is NJRCRDIZWOMEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O/c9-7(10)8-11-5-13(12-8)6-3-1-2-4-14-6/h5-7H,1-4H2.
What are the key properties of 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole has a molecular weight of 236.10 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 18347922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).