3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

C7H10Cl5N3 — CID 69385913

IUPAC3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl5N3/c1-3-5-14(2)13-4-15(5)7(11,12)6(8,9)10/h4-5H,3H2,1-2H3
InChIKeyVZWHWTFQHICXDE-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.41
Rot. Bonds2

About 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69385913) has the molecular formula C7H10Cl5N3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69385913
Molecular FormulaC7H10Cl5N3
Molecular Weight313.44 g/mol
Exact Mass310.93
IUPAC Name3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl5N3/c1-3-5-14(2)13-4-15(5)7(11,12)6(8,9)10/h4-5H,3H2,1-2H3
InChIKeyVZWHWTFQHICXDE-UHFFFAOYSA-N
XLogP3.41
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69385913) is 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCC1N(C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is VZWHWTFQHICXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl5N3/c1-3-5-14(2)13-4-15(5)7(11,12)6(8,9)10/h4-5H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 313.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69385913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).