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

C11H10Cl3N3 — CID 115398141

IUPAC3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl3N3/c1-2-17-9(6-12)15-16-11(17)7-4-3-5-8(13)10(7)14/h3-5H,2,6H2,1H3
InChIKeyPIKIXGBZPWQIBC-UHFFFAOYSA-N
MW290.58 g/mol
LogP4.01
Rot. Bonds3

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

3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 115398141) has the molecular formula C11H10Cl3N3 and a molecular weight of 290.58 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
PubChem CID115398141
Molecular FormulaC11H10Cl3N3
Molecular Weight290.58 g/mol
Exact Mass288.99
IUPAC Name3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl3N3/c1-2-17-9(6-12)15-16-11(17)7-4-3-5-8(13)10(7)14/h3-5H,2,6H2,1H3
InChIKeyPIKIXGBZPWQIBC-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.58
LogP ≤ 54.01
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

4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
3,5-bis(2,3-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 11617680
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399522
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole (CID 115398141) is 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole is CCn1c(CCl)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is PIKIXGBZPWQIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3/c1-2-17-9(6-12)15-16-11(17)7-4-3-5-8(13)10(7)14/h3-5H,2,6H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 290.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2,3-dichlorophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115398141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).