3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole

C6H6ClN5O — CID 130521052

IUPAC3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole
SMILESCn1ncc(-c2nc(CCl)no2)n1
InChIInChI=1S/C6H6ClN5O/c1-12-8-3-4(10-12)6-9-5(2-7)11-13-6/h3H,2H2,1H3
InChIKeyZNYFSFJWGQBRKV-UHFFFAOYSA-N
MW199.60 g/mol
LogP0.60
Rot. Bonds2

About 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole (PubChem CID 130521052) has the molecular formula C6H6ClN5O and a molecular weight of 199.60 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole
PubChem CID130521052
Molecular FormulaC6H6ClN5O
Molecular Weight199.60 g/mol
Exact Mass199.03
IUPAC Name3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole
SMILESCn1ncc(-c2nc(CCl)no2)n1
InChIInChI=1S/C6H6ClN5O/c1-12-8-3-4(10-12)6-9-5(2-7)11-13-6/h3H,2H2,1H3
InChIKeyZNYFSFJWGQBRKV-UHFFFAOYSA-N
XLogP0.60
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.60
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(2-methyltriazol-4-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136948998
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120201
3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
CID 28978814
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 870621
N-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 103121877
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
3-(chloromethyl)-5-ethyl-1,2,4-oxadiazole
CID 19928671
2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)ethanol
CID 164656797
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
N-[[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107974454
2-[5-(4,6-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 114269679
5-(4-bromo-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120179

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole (CID 130521052) is 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole is Cn1ncc(-c2nc(CCl)no2)n1.
What is the InChIKey of 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is ZNYFSFJWGQBRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5O/c1-12-8-3-4(10-12)6-9-5(2-7)11-13-6/h3H,2H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 199.60 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-methyltriazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 130521052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).