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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Related Compounds

[1-(2,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 62401068
1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]-4-methyltriazole
CID 146437909
1-(2,3,4-Trichlorophenyl)triazole
CID 151882970
1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde O-methyloxime
CID 9633414
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-propyl-1H-1,2,3-triazole
CID 11508088
4-(3-chloropropyl)-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 44434483
1-(4-Chlorophenyl)-1H-1,2,3-triazole
CID 13106105
1-(3-chlorophenyl)-4-(difluoromethyl)-1H-1,2,3-triazole
CID 16074343
1-(3-Chlorophenyl)-1H-1,2,3-triazole
CID 13106104
1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde oxime
CID 9559867
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-pentyl-1H-1,2,3-triazole
CID 11494077
4-butyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 11602498

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).