trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol

C14H17BrN4O — CID 99838022

IUPACtrans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c15-11-7-5-10(6-8-11)9-14-16-17-18-19(14)12-3-1-2-4-13(12)20/h5-8,12-13,20H,1-4,9H2/t12-,13-/m0/s1
InChIKeyHLFFLLSBRFFTGI-STQMWFEESA-N
MW337.22 g/mol
LogP2.50
Rot. Bonds3

About trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol

trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol (PubChem CID 99838022) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol
PubChem CID99838022
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Nametrans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1n1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C14H17BrN4O/c15-11-7-5-10(6-8-11)9-14-16-17-18-19(14)12-3-1-2-4-13(12)20/h5-8,12-13,20H,1-4,9H2/t12-,13-/m0/s1
InChIKeyHLFFLLSBRFFTGI-STQMWFEESA-N
XLogP2.50
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol (CID 99838022) is trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1n1nnnc1Cc1ccc(Br)cc1.
What is the InChIKey of trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol?
The InChIKey is HLFFLLSBRFFTGI-STQMWFEESA-N. The full InChI is InChI=1S/C14H17BrN4O/c15-11-7-5-10(6-8-11)9-14-16-17-18-19(14)12-3-1-2-4-13(12)20/h5-8,12-13,20H,1-4,9H2/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol?
trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol has a molecular weight of 337.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 99838022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).