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

C8H12Cl5N3 — CID 69388337

IUPAC4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl5N3/c1-3-4-16-6(15(2)5-14-16)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyGOOXJZNCSUNZCF-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.46
Rot. Bonds3

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

4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 69388337) has the molecular formula C8H12Cl5N3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID69388337
Molecular FormulaC8H12Cl5N3
Molecular Weight327.47 g/mol
Exact Mass324.95
IUPAC Name4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl5N3/c1-3-4-16-6(15(2)5-14-16)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyGOOXJZNCSUNZCF-UHFFFAOYSA-N
XLogP3.46
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.46
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-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole (CID 69388337) is 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is GOOXJZNCSUNZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl5N3/c1-3-4-16-6(15(2)5-14-16)7(9,10)8(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole?
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 327.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69388337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).