5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

C7H8ClN5O — CID 62399866

IUPAC5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2cc(CCl)nn2)n1
InChIInChI=1S/C7H8ClN5O/c1-5-9-7(14-11-5)4-13-3-6(2-8)10-12-13/h3H,2,4H2,1H3
InChIKeyGIAKMMZLHXBRDI-UHFFFAOYSA-N
MW213.63 g/mol
LogP0.76
Rot. Bonds3

About 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 62399866) has the molecular formula C7H8ClN5O and a molecular weight of 213.63 g/mol. Its IUPAC name is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID62399866
Molecular FormulaC7H8ClN5O
Molecular Weight213.63 g/mol
Exact Mass213.04
IUPAC Name5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(Cn2cc(CCl)nn2)n1
InChIInChI=1S/C7H8ClN5O/c1-5-9-7(14-11-5)4-13-3-6(2-8)10-12-13/h3H,2,4H2,1H3
InChIKeyGIAKMMZLHXBRDI-UHFFFAOYSA-N
XLogP0.76
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.63
LogP ≤ 50.76
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 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 62399866) is 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(Cn2cc(CCl)nn2)n1.
What is the InChIKey of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GIAKMMZLHXBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O/c1-5-9-7(14-11-5)4-13-3-6(2-8)10-12-13/h3H,2,4H2,1H3.
What are the key properties of 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 213.63 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(chloromethyl)triazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 62399866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).