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

C9H14Cl5N3 — CID 69381621

IUPAC4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1C=NN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl5N3/c1-3-4-5-17-6-15-16(2)7(17)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeyMLKPVSWHFKEIPX-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.85
Rot. Bonds4

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

4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69381621) has the molecular formula C9H14Cl5N3 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69381621
Molecular FormulaC9H14Cl5N3
Molecular Weight341.50 g/mol
Exact Mass338.96
IUPAC Name4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1C=NN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl5N3/c1-3-4-5-17-6-15-16(2)7(17)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeyMLKPVSWHFKEIPX-UHFFFAOYSA-N
XLogP3.85
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.85
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-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69381621) is 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCN1C=NN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is MLKPVSWHFKEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl5N3/c1-3-4-5-17-6-15-16(2)7(17)8(10,11)9(12,13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 341.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).