5-(2-chloroethyl)-1-methyltetrazole

C4H7ClN4 — CID 12595134

IUPAC5-(2-chloroethyl)-1-methyltetrazole
SMILESCn1nnnc1CCCl
InChIInChI=1S/C4H7ClN4/c1-9-4(2-3-5)6-7-8-9/h2-3H2,1H3
InChIKeyGHSYPYXDDWJATG-UHFFFAOYSA-N
MW146.58 g/mol
LogP-0.01
Rot. Bonds2

About 5-(2-chloroethyl)-1-methyltetrazole

5-(2-chloroethyl)-1-methyltetrazole (PubChem CID 12595134) has the molecular formula C4H7ClN4 and a molecular weight of 146.58 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-methyltetrazole
PubChem CID12595134
Molecular FormulaC4H7ClN4
Molecular Weight146.58 g/mol
Exact Mass146.04
IUPAC Name5-(2-chloroethyl)-1-methyltetrazole
SMILESCn1nnnc1CCCl
InChIInChI=1S/C4H7ClN4/c1-9-4(2-3-5)6-7-8-9/h2-3H2,1H3
InChIKeyGHSYPYXDDWJATG-UHFFFAOYSA-N
XLogP-0.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 5-0.01
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-(2-chloroethyl)-1-methyltetrazole?
The IUPAC name of 5-(2-chloroethyl)-1-methyltetrazole (CID 12595134) is 5-(2-chloroethyl)-1-methyltetrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-methyltetrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-methyltetrazole is Cn1nnnc1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-1-methyltetrazole?
The InChIKey is GHSYPYXDDWJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN4/c1-9-4(2-3-5)6-7-8-9/h2-3H2,1H3.
What are the key properties of 5-(2-chloroethyl)-1-methyltetrazole?
5-(2-chloroethyl)-1-methyltetrazole has a molecular weight of 146.58 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-methyltetrazole is sourced from PubChem (CID 12595134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).