4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole

C12H13Cl2N3O — CID 62401195

IUPAC4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
SMILESClCCc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13Cl2N3O/c13-5-4-11-9-17(16-15-11)6-7-18-12-3-1-2-10(14)8-12/h1-3,8-9H,4-7H2
InChIKeyJHTOLLXVDPQHAG-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.79
Rot. Bonds6

About 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole

4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole (PubChem CID 62401195) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
PubChem CID62401195
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
SMILESClCCc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C12H13Cl2N3O/c13-5-4-11-9-17(16-15-11)6-7-18-12-3-1-2-10(14)8-12/h1-3,8-9H,4-7H2
InChIKeyJHTOLLXVDPQHAG-UHFFFAOYSA-N
XLogP2.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
CID 107460606
N-[[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460816
1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
CID 66215814
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
CID 62400473
4-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 104539190
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
2-[1-[2-(2,6-dichlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642379
4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole
CID 62401226
N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 166265955

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole (CID 62401195) is 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole is ClCCc1cn(CCOc2cccc(Cl)c2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole?
The InChIKey is JHTOLLXVDPQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-5-4-11-9-17(16-15-11)6-7-18-12-3-1-2-10(14)8-12/h1-3,8-9H,4-7H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole?
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole has a molecular weight of 286.16 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole is sourced from PubChem (CID 62401195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).