5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole

C4H3Cl5N4 — CID 69383721

IUPAC5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole
SMILESCC1(C(Cl)(Cl)C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C4H3Cl5N4/c1-2(10-12-13-11-2)3(5,6)4(7,8)9/h1H3
InChIKeyLJSYHMCLSIXBLK-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.08
Rot. Bonds1

About 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole

5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole (PubChem CID 69383721) has the molecular formula C4H3Cl5N4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole.

Molecular Properties

Compound Name5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole
PubChem CID69383721
Molecular FormulaC4H3Cl5N4
Molecular Weight284.36 g/mol
Exact Mass281.88
IUPAC Name5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole
SMILESCC1(C(Cl)(Cl)C(Cl)(Cl)Cl)N=NN=N1
InChIInChI=1S/C4H3Cl5N4/c1-2(10-12-13-11-2)3(5,6)4(7,8)9/h1H3
InChIKeyLJSYHMCLSIXBLK-UHFFFAOYSA-N
XLogP4.08
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The IUPAC name of 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole (CID 69383721) is 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole.
What is the SMILES notation for 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The canonical SMILES for 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole is CC1(C(Cl)(Cl)C(Cl)(Cl)Cl)N=NN=N1.
What is the InChIKey of 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
The InChIKey is LJSYHMCLSIXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl5N4/c1-2(10-12-13-11-2)3(5,6)4(7,8)9/h1H3.
What are the key properties of 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole?
5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole has a molecular weight of 284.36 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(1,1,2,2,2-pentachloroethyl)tetrazole is sourced from PubChem (CID 69383721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).