4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole

C10H7Cl4N3 — CID 81449128

IUPAC4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C10H7Cl4N3/c1-5(11)9-4-17(16-15-9)10-7(13)2-6(12)3-8(10)14/h2-5H,1H3
InChIKeyYOKKQTICEBWENR-UHFFFAOYSA-N
MW311.00 g/mol
LogP4.53
Rot. Bonds2

About 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole

4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole (PubChem CID 81449128) has the molecular formula C10H7Cl4N3 and a molecular weight of 311.00 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
PubChem CID81449128
Molecular FormulaC10H7Cl4N3
Molecular Weight311.00 g/mol
Exact Mass308.94
IUPAC Name4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C10H7Cl4N3/c1-5(11)9-4-17(16-15-9)10-7(13)2-6(12)3-8(10)14/h2-5H,1H3
InChIKeyYOKKQTICEBWENR-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.00
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole (CID 81449128) is 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole is CC(Cl)c1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole?
The InChIKey is YOKKQTICEBWENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl4N3/c1-5(11)9-4-17(16-15-9)10-7(13)2-6(12)3-8(10)14/h2-5H,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole?
4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole has a molecular weight of 311.00 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole is sourced from PubChem (CID 81449128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).