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

C9H14Cl5N3 — CID 69381777

IUPAC2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C
InChIInChI=1S/C9H14Cl5N3/c1-3-4-5-17-7(2)16(6-15-17)9(13,14)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyPMRABMBIUGIGGC-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.20
Rot. Bonds4

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

2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 69381777) has the molecular formula C9H14Cl5N3 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID69381777
Molecular FormulaC9H14Cl5N3
Molecular Weight341.50 g/mol
Exact Mass338.96
IUPAC Name2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C
InChIInChI=1S/C9H14Cl5N3/c1-3-4-5-17-7(2)16(6-15-17)9(13,14)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyPMRABMBIUGIGGC-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
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 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 69381777) is 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCN1N=CN(C(Cl)(Cl)C(Cl)(Cl)Cl)C1C.
What is the InChIKey of 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is PMRABMBIUGIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl5N3/c1-3-4-5-17-7(2)16(6-15-17)9(13,14)8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 341.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).