5-(1-chloroethyl)-1-hexyltetrazole

C9H17ClN4 — CID 103084541

IUPAC5-(1-chloroethyl)-1-hexyltetrazole
SMILESCCCCCCn1nnnc1C(C)Cl
InChIInChI=1S/C9H17ClN4/c1-3-4-5-6-7-14-9(8(2)10)11-12-13-14/h8H,3-7H2,1-2H3
InChIKeyICXWSMRRYWSSRW-UHFFFAOYSA-N
MW216.72 g/mol
LogP2.55
Rot. Bonds6

About 5-(1-chloroethyl)-1-hexyltetrazole

5-(1-chloroethyl)-1-hexyltetrazole (PubChem CID 103084541) has the molecular formula C9H17ClN4 and a molecular weight of 216.72 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-hexyltetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-hexyltetrazole
PubChem CID103084541
Molecular FormulaC9H17ClN4
Molecular Weight216.72 g/mol
Exact Mass216.11
IUPAC Name5-(1-chloroethyl)-1-hexyltetrazole
SMILESCCCCCCn1nnnc1C(C)Cl
InChIInChI=1S/C9H17ClN4/c1-3-4-5-6-7-14-9(8(2)10)11-12-13-14/h8H,3-7H2,1-2H3
InChIKeyICXWSMRRYWSSRW-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.72
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyltetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-hexyltetrazole (CID 103084541) is 5-(1-chloroethyl)-1-hexyltetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-hexyltetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-hexyltetrazole is CCCCCCn1nnnc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-1-hexyltetrazole?
The InChIKey is ICXWSMRRYWSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN4/c1-3-4-5-6-7-14-9(8(2)10)11-12-13-14/h8H,3-7H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-1-hexyltetrazole?
5-(1-chloroethyl)-1-hexyltetrazole has a molecular weight of 216.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-hexyltetrazole is sourced from PubChem (CID 103084541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).