3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole

C9H13Cl2N3O — CID 15717547

IUPAC3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
SMILESClCc1nc(CCl)n(C2CCCCO2)n1
InChIInChI=1S/C9H13Cl2N3O/c10-5-7-12-8(6-11)14(13-7)9-3-1-2-4-15-9/h9H,1-6H2
InChIKeyGAXCPZUQRYXHDS-UHFFFAOYSA-N
MW250.13 g/mol
LogP2.45
Rot. Bonds3

About 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole

3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole (PubChem CID 15717547) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
PubChem CID15717547
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC Name3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
SMILESClCc1nc(CCl)n(C2CCCCO2)n1
InChIInChI=1S/C9H13Cl2N3O/c10-5-7-12-8(6-11)14(13-7)9-3-1-2-4-15-9/h9H,1-6H2
InChIKeyGAXCPZUQRYXHDS-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
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 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The IUPAC name of 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole (CID 15717547) is 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole is ClCc1nc(CCl)n(C2CCCCO2)n1.
What is the InChIKey of 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
The InChIKey is GAXCPZUQRYXHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O/c10-5-7-12-8(6-11)14(13-7)9-3-1-2-4-15-9/h9H,1-6H2.
What are the key properties of 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole?
3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole has a molecular weight of 250.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 15717547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).