1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol

C12H15BrN4O — CID 163289302

IUPAC1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
SMILESCCCCC(O)c1cc(Br)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H15BrN4O/c1-2-3-4-11(18)10-7-8(13)5-6-9(10)12-14-16-17-15-12/h5-7,11,18H,2-4H2,1H3,(H,14,15,16,17)
InChIKeyVBBOABPIHCLFAG-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.85
Rot. Bonds5

About 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol

1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol (PubChem CID 163289302) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol.

Molecular Properties

Compound Name1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
PubChem CID163289302
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
SMILESCCCCC(O)c1cc(Br)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H15BrN4O/c1-2-3-4-11(18)10-7-8(13)5-6-9(10)12-14-16-17-15-12/h5-7,11,18H,2-4H2,1H3,(H,14,15,16,17)
InChIKeyVBBOABPIHCLFAG-UHFFFAOYSA-N
XLogP2.85
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The IUPAC name of 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol (CID 163289302) is 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol.
What is the SMILES notation for 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The canonical SMILES for 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol is CCCCC(O)c1cc(Br)ccc1-c1nn[nH]n1.
What is the InChIKey of 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The InChIKey is VBBOABPIHCLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-2-3-4-11(18)10-7-8(13)5-6-9(10)12-14-16-17-15-12/h5-7,11,18H,2-4H2,1H3,(H,14,15,16,17).
What are the key properties of 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol has a molecular weight of 311.18 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol is sourced from PubChem (CID 163289302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).