1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one

C12H14BrN5O — CID 167826325

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one
SMILESO=c1n(Cc2cccc(Br)n2)nnn1C1CCCC1
InChIInChI=1S/C12H14BrN5O/c13-11-7-3-4-9(14-11)8-17-12(19)18(16-15-17)10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2
InChIKeyHTLRRGNGNGKDBZ-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.76
Rot. Bonds3

About 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one

1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one (PubChem CID 167826325) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one
PubChem CID167826325
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one
SMILESO=c1n(Cc2cccc(Br)n2)nnn1C1CCCC1
InChIInChI=1S/C12H14BrN5O/c13-11-7-3-4-9(14-11)8-17-12(19)18(16-15-17)10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2
InChIKeyHTLRRGNGNGKDBZ-UHFFFAOYSA-N
XLogP1.76
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one (CID 167826325) is 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one is O=c1n(Cc2cccc(Br)n2)nnn1C1CCCC1.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one?
The InChIKey is HTLRRGNGNGKDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c13-11-7-3-4-9(14-11)8-17-12(19)18(16-15-17)10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one?
1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one has a molecular weight of 324.18 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one is sourced from PubChem (CID 167826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).