3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole

C11H18Cl5N3 — CID 69381528

IUPAC3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)CC1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl5N3/c1-7(2)5-9-18(6-17-19(9)8(3)4)11(15,16)10(12,13)14/h6-9H,5H2,1-4H3
InChIKeyCCLMCWZBYBASEY-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.83
Rot. Bonds4

About 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole

3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 69381528) has the molecular formula C11H18Cl5N3 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID69381528
Molecular FormulaC11H18Cl5N3
Molecular Weight369.55 g/mol
Exact Mass366.99
IUPAC Name3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)CC1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl5N3/c1-7(2)5-9-18(6-17-19(9)8(3)4)11(15,16)10(12,13)14/h6-9H,5H2,1-4H3
InChIKeyCCLMCWZBYBASEY-UHFFFAOYSA-N
XLogP4.83
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.83
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-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole (CID 69381528) is 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole is CC(C)CC1N(C(C)C)N=CN1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is CCLMCWZBYBASEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl5N3/c1-7(2)5-9-18(6-17-19(9)8(3)4)11(15,16)10(12,13)14/h6-9H,5H2,1-4H3.
What are the key properties of 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole?
3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 369.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 69381528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).