4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole

C7H8Cl5N3 — CID 69388134

IUPAC4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCc1nnn(C)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl5N3/c1-3-4-5(15(2)14-13-4)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyTUKSOXZWIAUZSI-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.38
Rot. Bonds2

About 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole

4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole (PubChem CID 69388134) has the molecular formula C7H8Cl5N3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole.

Molecular Properties

Compound Name4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
PubChem CID69388134
Molecular FormulaC7H8Cl5N3
Molecular Weight311.43 g/mol
Exact Mass308.92
IUPAC Name4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCc1nnn(C)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl5N3/c1-3-4-5(15(2)14-13-4)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyTUKSOXZWIAUZSI-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.38
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-(trichloromethyl)triazole
CID 69382532
1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
CID 69383082
4-ethyl-1-propyl-5-(trichloromethyl)triazole
CID 69388435
1,4-dibutyl-5-(1,1,2,2,2-pentachloroethyl)triazole
CID 69385511
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301
4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69382460
5-ethyl-3-methyltriazole-4-carboxylic acid
CID 84650121
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388577
tert-butyl-[(5-ethyl-3-methyltriazol-4-yl)methoxy]-dimethylsilane
CID 156635681
1-methyl-4-propan-2-yl-5-(trichloromethyl)triazole
CID 69388327
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87804619

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The IUPAC name of 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole (CID 69388134) is 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole.
What is the SMILES notation for 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The canonical SMILES for 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole is CCc1nnn(C)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
The InChIKey is TUKSOXZWIAUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl5N3/c1-3-4-5(15(2)14-13-4)6(8,9)7(10,11)12/h3H2,1-2H3.
What are the key properties of 4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole?
4-ethyl-1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole has a molecular weight of 311.43 g/mol, XLogP of 3.38, 2 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-(1,1,2,2,2-pentachloroethyl)triazole is sourced from PubChem (CID 69388134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).