5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine

C13H10BrN5S — CID 47023498

IUPAC5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
SMILESBrc1ccc(SCc2nnnn2-c2ccccc2)nc1
InChIInChI=1S/C13H10BrN5S/c14-10-6-7-13(15-8-10)20-9-12-16-17-18-19(12)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyMKKWYGIRWACQCN-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.11
Rot. Bonds4

About 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine

5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine (PubChem CID 47023498) has the molecular formula C13H10BrN5S and a molecular weight of 348.23 g/mol. Its IUPAC name is 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
PubChem CID47023498
Molecular FormulaC13H10BrN5S
Molecular Weight348.23 g/mol
Exact Mass346.98
IUPAC Name5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
SMILESBrc1ccc(SCc2nnnn2-c2ccccc2)nc1
InChIInChI=1S/C13H10BrN5S/c14-10-6-7-13(15-8-10)20-9-12-16-17-18-19(12)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyMKKWYGIRWACQCN-UHFFFAOYSA-N
XLogP3.11
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine?
The IUPAC name of 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine (CID 47023498) is 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine.
What is the SMILES notation for 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine?
The canonical SMILES for 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine is Brc1ccc(SCc2nnnn2-c2ccccc2)nc1.
What is the InChIKey of 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine?
The InChIKey is MKKWYGIRWACQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5S/c14-10-6-7-13(15-8-10)20-9-12-16-17-18-19(12)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine?
5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine has a molecular weight of 348.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine is sourced from PubChem (CID 47023498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).