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

C7H8ClN5O — CID 62399532

IUPAC3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C7H8ClN5O/c8-2-1-6-3-13(12-10-6)4-7-9-5-14-11-7/h3,5H,1-2,4H2
InChIKeyAIRQBVHNLCDCOZ-UHFFFAOYSA-N
MW213.63 g/mol
LogP0.49
Rot. Bonds4

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

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 62399532) has the molecular formula C7H8ClN5O and a molecular weight of 213.63 g/mol. Its IUPAC name is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID62399532
Molecular FormulaC7H8ClN5O
Molecular Weight213.63 g/mol
Exact Mass213.04
IUPAC Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C7H8ClN5O/c8-2-1-6-3-13(12-10-6)4-7-9-5-14-11-7/h3,5H,1-2,4H2
InChIKeyAIRQBVHNLCDCOZ-UHFFFAOYSA-N
XLogP0.49
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 50.49
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-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole (CID 62399532) is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is ClCCc1cn(Cc2ncon2)nn1.
What is the InChIKey of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is AIRQBVHNLCDCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O/c8-2-1-6-3-13(12-10-6)4-7-9-5-14-11-7/h3,5H,1-2,4H2.
What are the key properties of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole?
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 213.63 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 62399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).