3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole

C11H11Cl2N3 — CID 115398022

IUPAC3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H11Cl2N3/c1-2-16-10(7-12)14-15-11(16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyPKJDKWYOASKZDZ-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.36
Rot. Bonds3

About 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole

3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 115398022) has the molecular formula C11H11Cl2N3 and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
PubChem CID115398022
Molecular FormulaC11H11Cl2N3
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C11H11Cl2N3/c1-2-16-10(7-12)14-15-11(16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyPKJDKWYOASKZDZ-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398141
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole (CID 115398022) is 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole is CCn1c(CCl)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is PKJDKWYOASKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3/c1-2-16-10(7-12)14-15-11(16)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 256.14 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115398022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).