3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine

C13H8Cl2FN5 — CID 11574070

IUPAC3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine
SMILESFc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl2FN5/c14-11-9(3-4-10(16)12(11)15)13-18-19-20-21(13)7-8-2-1-5-17-6-8/h1-6H,7H2
InChIKeyPDNKNHYHFRICPY-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.23
Rot. Bonds3

About 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine

3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine (PubChem CID 11574070) has the molecular formula C13H8Cl2FN5 and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine
PubChem CID11574070
Molecular FormulaC13H8Cl2FN5
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine
SMILESFc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl2FN5/c14-11-9(3-4-10(16)12(11)15)13-18-19-20-21(13)7-8-2-1-5-17-6-8/h1-6H,7H2
InChIKeyPDNKNHYHFRICPY-UHFFFAOYSA-N
XLogP3.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine (CID 11574070) is 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine is Fc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl.
What is the InChIKey of 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine?
The InChIKey is PDNKNHYHFRICPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN5/c14-11-9(3-4-10(16)12(11)15)13-18-19-20-21(13)7-8-2-1-5-17-6-8/h1-6H,7H2.
What are the key properties of 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine?
3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine has a molecular weight of 324.15 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dichloro-4-fluorophenyl)tetrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 11574070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).