5-(1-chloroethyl)-2H-tetrazole

C3H5ClN4 — CID 24820228

IUPAC5-(1-chloroethyl)-2H-tetrazole
SMILESCC(Cl)c1nn[nH]n1
InChIInChI=1S/C3H5ClN4/c1-2(4)3-5-7-8-6-3/h2H,1H3,(H,5,6,7,8)
InChIKeyVPRAXZORWFBDTF-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.50
Rot. Bonds1

About 5-(1-chloroethyl)-2H-tetrazole

5-(1-chloroethyl)-2H-tetrazole (PubChem CID 24820228) has the molecular formula C3H5ClN4 and a molecular weight of 132.55 g/mol. Its IUPAC name is 5-(1-chloroethyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-2H-tetrazole
PubChem CID24820228
Molecular FormulaC3H5ClN4
Molecular Weight132.55 g/mol
Exact Mass132.02
IUPAC Name5-(1-chloroethyl)-2H-tetrazole
SMILESCC(Cl)c1nn[nH]n1
InChIInChI=1S/C3H5ClN4/c1-2(4)3-5-7-8-6-3/h2H,1H3,(H,5,6,7,8)
InChIKeyVPRAXZORWFBDTF-UHFFFAOYSA-N
XLogP0.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 5-(1-chloroethyl)-2H-tetrazole?
The IUPAC name of 5-(1-chloroethyl)-2H-tetrazole (CID 24820228) is 5-(1-chloroethyl)-2H-tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-2H-tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-2H-tetrazole is CC(Cl)c1nn[nH]n1.
What is the InChIKey of 5-(1-chloroethyl)-2H-tetrazole?
The InChIKey is VPRAXZORWFBDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN4/c1-2(4)3-5-7-8-6-3/h2H,1H3,(H,5,6,7,8).
What are the key properties of 5-(1-chloroethyl)-2H-tetrazole?
5-(1-chloroethyl)-2H-tetrazole has a molecular weight of 132.55 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-2H-tetrazole is sourced from PubChem (CID 24820228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).