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

C13H17BrN4O — CID 155675459

IUPAC1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
SMILESCCCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17BrN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13-15-17-18-16-13/h6-8,12,19H,2-5H2,1H3,(H,15,16,17,18)
InChIKeyZMPNCQWDIGNPGM-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.24
Rot. Bonds6

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

1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol (PubChem CID 155675459) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
PubChem CID155675459
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
SMILESCCCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1
InChIInChI=1S/C13H17BrN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13-15-17-18-16-13/h6-8,12,19H,2-5H2,1H3,(H,15,16,17,18)
InChIKeyZMPNCQWDIGNPGM-UHFFFAOYSA-N
XLogP3.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol (CID 155675459) is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol.
What is the SMILES notation for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The canonical SMILES for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol is CCCCCC(O)c1ccc(Br)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The InChIKey is ZMPNCQWDIGNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-2-3-4-5-12(19)10-7-6-9(14)8-11(10)13-15-17-18-16-13/h6-8,12,19H,2-5H2,1H3,(H,15,16,17,18).
What are the key properties of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol has a molecular weight of 325.21 g/mol, XLogP of 3.24, 6 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]hexan-1-ol is sourced from PubChem (CID 155675459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).