3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole

C6H6ClN5O — CID 62400068

IUPAC3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C6H6ClN5O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3H2
InChIKeyHWJPXRFEFWWJFF-UHFFFAOYSA-N
MW199.60 g/mol
LogP0.45
Rot. Bonds3

About 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole

3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 62400068) has the molecular formula C6H6ClN5O and a molecular weight of 199.60 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID62400068
Molecular FormulaC6H6ClN5O
Molecular Weight199.60 g/mol
Exact Mass199.03
IUPAC Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C6H6ClN5O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3H2
InChIKeyHWJPXRFEFWWJFF-UHFFFAOYSA-N
XLogP0.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (CID 62400068) is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is ClCc1cn(Cc2ncon2)nn1.
What is the InChIKey of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HWJPXRFEFWWJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3H2.
What are the key properties of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 199.60 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 62400068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).