5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine

C13H9Cl2N5 — CID 114921140

IUPAC5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine
SMILESClCc1cc(-n2nnc(-c3ccccc3)n2)ncc1Cl
InChIInChI=1S/C13H9Cl2N5/c14-7-10-6-12(16-8-11(10)15)20-18-13(17-19-20)9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyMSQKYKBHDMJJSE-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.12
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine

5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine (PubChem CID 114921140) has the molecular formula C13H9Cl2N5 and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine
PubChem CID114921140
Molecular FormulaC13H9Cl2N5
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine
SMILESClCc1cc(-n2nnc(-c3ccccc3)n2)ncc1Cl
InChIInChI=1S/C13H9Cl2N5/c14-7-10-6-12(16-8-11(10)15)20-18-13(17-19-20)9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyMSQKYKBHDMJJSE-UHFFFAOYSA-N
XLogP3.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine (CID 114921140) is 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine is ClCc1cc(-n2nnc(-c3ccccc3)n2)ncc1Cl.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine?
The InChIKey is MSQKYKBHDMJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5/c14-7-10-6-12(16-8-11(10)15)20-18-13(17-19-20)9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine?
5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine has a molecular weight of 306.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-(5-phenyltetrazol-2-yl)pyridine is sourced from PubChem (CID 114921140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).