4-ethyl-1-methyl-5-(trichloromethyl)triazole

C6H8Cl3N3 — CID 69382532

IUPAC4-ethyl-1-methyl-5-(trichloromethyl)triazole
SMILESCCc1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N3/c1-3-4-5(6(7,8)9)12(2)11-10-4/h3H2,1-2H3
InChIKeyMGXBQZQXRZWEDV-UHFFFAOYSA-N
MW228.51 g/mol
LogP2.20
Rot. Bonds1

About 4-ethyl-1-methyl-5-(trichloromethyl)triazole

4-ethyl-1-methyl-5-(trichloromethyl)triazole (PubChem CID 69382532) has the molecular formula C6H8Cl3N3 and a molecular weight of 228.51 g/mol. Its IUPAC name is 4-ethyl-1-methyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-ethyl-1-methyl-5-(trichloromethyl)triazole
PubChem CID69382532
Molecular FormulaC6H8Cl3N3
Molecular Weight228.51 g/mol
Exact Mass226.98
IUPAC Name4-ethyl-1-methyl-5-(trichloromethyl)triazole
SMILESCCc1nnn(C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3N3/c1-3-4-5(6(7,8)9)12(2)11-10-4/h3H2,1-2H3
InChIKeyMGXBQZQXRZWEDV-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.51
LogP ≤ 52.20
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-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388134
4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
CID 69388327
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
CID 82205459
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
5-ethyl-3-methyltriazole-4-carboxylic acid
CID 84650121
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87804619
tert-butyl-[(5-ethyl-3-methyltriazol-4-yl)methoxy]-dimethylsilane
CID 156635681
2-[4-(aminomethyl)-5-(trichloromethyl)triazol-1-yl]ethanol
CID 82210147

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-5-(trichloromethyl)triazole?
The IUPAC name of 4-ethyl-1-methyl-5-(trichloromethyl)triazole (CID 69382532) is 4-ethyl-1-methyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-ethyl-1-methyl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-ethyl-1-methyl-5-(trichloromethyl)triazole is CCc1nnn(C)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-ethyl-1-methyl-5-(trichloromethyl)triazole?
The InChIKey is MGXBQZQXRZWEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3N3/c1-3-4-5(6(7,8)9)12(2)11-10-4/h3H2,1-2H3.
What are the key properties of 4-ethyl-1-methyl-5-(trichloromethyl)triazole?
4-ethyl-1-methyl-5-(trichloromethyl)triazole has a molecular weight of 228.51 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69382532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).