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

C9H12ClN5O — CID 62399895

IUPAC5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(Cn2cc(CCCl)nn2)n1
InChIInChI=1S/C9H12ClN5O/c1-2-8-11-9(16-13-8)6-15-5-7(3-4-10)12-14-15/h5H,2-4,6H2,1H3
InChIKeyTZHHYCOXUCUSKU-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.05
Rot. Bonds5

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

5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 62399895) has the molecular formula C9H12ClN5O and a molecular weight of 241.68 g/mol. Its IUPAC name is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
PubChem CID62399895
Molecular FormulaC9H12ClN5O
Molecular Weight241.68 g/mol
Exact Mass241.07
IUPAC Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(Cn2cc(CCCl)nn2)n1
InChIInChI=1S/C9H12ClN5O/c1-2-8-11-9(16-13-8)6-15-5-7(3-4-10)12-14-15/h5H,2-4,6H2,1H3
InChIKeyTZHHYCOXUCUSKU-UHFFFAOYSA-N
XLogP1.05
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-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

[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanol
CID 62399582
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 62401201
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
CID 79529452
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 62399532
[1-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458336
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62401031
N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193228
5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
2-[1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]acetic acid
CID 107461534

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole (CID 62399895) is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole is CCc1noc(Cn2cc(CCCl)nn2)n1.
What is the InChIKey of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is TZHHYCOXUCUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O/c1-2-8-11-9(16-13-8)6-15-5-7(3-4-10)12-14-15/h5H,2-4,6H2,1H3.
What are the key properties of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole?
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 241.68 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 62399895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).