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

C13H8Cl3N5 — CID 11537418

IUPAC3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine
SMILESClc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl3N5/c14-10-4-3-9(11(15)12(10)16)13-18-19-20-21(13)7-8-2-1-5-17-6-8/h1-6H,7H2
InChIKeyBRIVRUVXAZPHCS-UHFFFAOYSA-N
MW340.60 g/mol
LogP3.74
Rot. Bonds3

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

3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine (PubChem CID 11537418) has the molecular formula C13H8Cl3N5 and a molecular weight of 340.60 g/mol. Its IUPAC name is 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine
PubChem CID11537418
Molecular FormulaC13H8Cl3N5
Molecular Weight340.60 g/mol
Exact Mass338.98
IUPAC Name3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine
SMILESClc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl
InChIInChI=1S/C13H8Cl3N5/c14-10-4-3-9(11(15)12(10)16)13-18-19-20-21(13)7-8-2-1-5-17-6-8/h1-6H,7H2
InChIKeyBRIVRUVXAZPHCS-UHFFFAOYSA-N
XLogP3.74
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 53.74
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-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine (CID 11537418) is 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine is Clc1ccc(-c2nnnn2Cc2cccnc2)c(Cl)c1Cl.
What is the InChIKey of 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine?
The InChIKey is BRIVRUVXAZPHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N5/c14-10-4-3-9(11(15)12(10)16)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-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine?
3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine has a molecular weight of 340.60 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3,4-trichlorophenyl)tetrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 11537418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).