5-(2-chloropentan-3-yl)-1-methyltetrazole

C7H13ClN4 — CID 63202888

IUPAC5-(2-chloropentan-3-yl)-1-methyltetrazole
SMILESCCC(c1nnnn1C)C(C)Cl
InChIInChI=1S/C7H13ClN4/c1-4-6(5(2)8)7-9-10-11-12(7)3/h5-6H,4H2,1-3H3
InChIKeyXNKFHOWUYIYXLR-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.33
Rot. Bonds3

About 5-(2-chloropentan-3-yl)-1-methyltetrazole

5-(2-chloropentan-3-yl)-1-methyltetrazole (PubChem CID 63202888) has the molecular formula C7H13ClN4 and a molecular weight of 188.66 g/mol. Its IUPAC name is 5-(2-chloropentan-3-yl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(2-chloropentan-3-yl)-1-methyltetrazole
PubChem CID63202888
Molecular FormulaC7H13ClN4
Molecular Weight188.66 g/mol
Exact Mass188.08
IUPAC Name5-(2-chloropentan-3-yl)-1-methyltetrazole
SMILESCCC(c1nnnn1C)C(C)Cl
InChIInChI=1S/C7H13ClN4/c1-4-6(5(2)8)7-9-10-11-12(7)3/h5-6H,4H2,1-3H3
InChIKeyXNKFHOWUYIYXLR-UHFFFAOYSA-N
XLogP1.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.33
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-chloropentan-3-yl)-1-methyltetrazole?
The IUPAC name of 5-(2-chloropentan-3-yl)-1-methyltetrazole (CID 63202888) is 5-(2-chloropentan-3-yl)-1-methyltetrazole.
What is the SMILES notation for 5-(2-chloropentan-3-yl)-1-methyltetrazole?
The canonical SMILES for 5-(2-chloropentan-3-yl)-1-methyltetrazole is CCC(c1nnnn1C)C(C)Cl.
What is the InChIKey of 5-(2-chloropentan-3-yl)-1-methyltetrazole?
The InChIKey is XNKFHOWUYIYXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN4/c1-4-6(5(2)8)7-9-10-11-12(7)3/h5-6H,4H2,1-3H3.
What are the key properties of 5-(2-chloropentan-3-yl)-1-methyltetrazole?
5-(2-chloropentan-3-yl)-1-methyltetrazole has a molecular weight of 188.66 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropentan-3-yl)-1-methyltetrazole is sourced from PubChem (CID 63202888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).