5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole

C8H15ClN4O — CID 103084402

IUPAC5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
SMILESCCOCCCn1nnnc1C(C)Cl
InChIInChI=1S/C8H15ClN4O/c1-3-14-6-4-5-13-8(7(2)9)10-11-12-13/h7H,3-6H2,1-2H3
InChIKeyJMQNPXGEHZPHQP-UHFFFAOYSA-N
MW218.69 g/mol
LogP1.40
Rot. Bonds6

About 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole

5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole (PubChem CID 103084402) has the molecular formula C8H15ClN4O and a molecular weight of 218.69 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
PubChem CID103084402
Molecular FormulaC8H15ClN4O
Molecular Weight218.69 g/mol
Exact Mass218.09
IUPAC Name5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
SMILESCCOCCCn1nnnc1C(C)Cl
InChIInChI=1S/C8H15ClN4O/c1-3-14-6-4-5-13-8(7(2)9)10-11-12-13/h7H,3-6H2,1-2H3
InChIKeyJMQNPXGEHZPHQP-UHFFFAOYSA-N
XLogP1.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole (CID 103084402) is 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole is CCOCCCn1nnnc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole?
The InChIKey is JMQNPXGEHZPHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN4O/c1-3-14-6-4-5-13-8(7(2)9)10-11-12-13/h7H,3-6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole?
5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole has a molecular weight of 218.69 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole is sourced from PubChem (CID 103084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).