2-chloro-3-phenyl-1H-tetrazole

C7H7ClN4 — CID 22125377

IUPAC2-chloro-3-phenyl-1H-tetrazole
SMILESClN1NC=NN1c1ccccc1
InChIInChI=1S/C7H7ClN4/c8-12-10-6-9-11(12)7-4-2-1-3-5-7/h1-6H,(H,9,10)
InChIKeyFJNVSWNFQOGTCF-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.33
Rot. Bonds1

About 2-chloro-3-phenyl-1H-tetrazole

2-chloro-3-phenyl-1H-tetrazole (PubChem CID 22125377) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-chloro-3-phenyl-1H-tetrazole.

Molecular Properties

Compound Name2-chloro-3-phenyl-1H-tetrazole
PubChem CID22125377
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name2-chloro-3-phenyl-1H-tetrazole
SMILESClN1NC=NN1c1ccccc1
InChIInChI=1S/C7H7ClN4/c8-12-10-6-9-11(12)7-4-2-1-3-5-7/h1-6H,(H,9,10)
InChIKeyFJNVSWNFQOGTCF-UHFFFAOYSA-N
XLogP1.33
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-phenyl-1H-tetrazole?
The IUPAC name of 2-chloro-3-phenyl-1H-tetrazole (CID 22125377) is 2-chloro-3-phenyl-1H-tetrazole.
What is the SMILES notation for 2-chloro-3-phenyl-1H-tetrazole?
The canonical SMILES for 2-chloro-3-phenyl-1H-tetrazole is ClN1NC=NN1c1ccccc1.
What is the InChIKey of 2-chloro-3-phenyl-1H-tetrazole?
The InChIKey is FJNVSWNFQOGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c8-12-10-6-9-11(12)7-4-2-1-3-5-7/h1-6H,(H,9,10).
What are the key properties of 2-chloro-3-phenyl-1H-tetrazole?
2-chloro-3-phenyl-1H-tetrazole has a molecular weight of 182.61 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-phenyl-1H-tetrazole is sourced from PubChem (CID 22125377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).