1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol

C12H15BrN4O — CID 155675449

IUPAC1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
SMILESCCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C12H15BrN4O/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)12-14-16-17-15-12/h5-7,11,18H,2-4H2,1H3,(H,14,15,16,17)
InChIKeyQBVFJSYWFVRUFG-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.85
Rot. Bonds5

About 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol

1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol (PubChem CID 155675449) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
PubChem CID155675449
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol
SMILESCCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C12H15BrN4O/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)12-14-16-17-15-12/h5-7,11,18H,2-4H2,1H3,(H,14,15,16,17)
InChIKeyQBVFJSYWFVRUFG-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-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol (CID 155675449) is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol.
What is the SMILES notation for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The canonical SMILES for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol is CCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
The InChIKey is QBVFJSYWFVRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)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-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol?
1-[4-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-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]pentan-1-ol is sourced from PubChem (CID 155675449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).