trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid

C15H18BrN5O3 — CID 166666165

IUPACtrans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2cnc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr
InChIInChI=1S/C15H18BrN5O3/c1-21-12(6-16)14(19-20-21)11-7-18-13(8-17-11)24-10-4-2-3-9(5-10)15(22)23/h7-10H,2-6H2,1H3,(H,22,23)/t9-,10-/m0/s1
InChIKeyHQCFHUPTFBSFQJ-UWVGGRQHSA-N
MW396.25 g/mol
LogP2.19
Rot. Bonds5

About trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 166666165) has the molecular formula C15H18BrN5O3 and a molecular weight of 396.25 g/mol. Its IUPAC name is trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
PubChem CID166666165
Molecular FormulaC15H18BrN5O3
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Nametrans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2cnc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr
InChIInChI=1S/C15H18BrN5O3/c1-21-12(6-16)14(19-20-21)11-7-18-13(8-17-11)24-10-4-2-3-9(5-10)15(22)23/h7-10H,2-6H2,1H3,(H,22,23)/t9-,10-/m0/s1
InChIKeyHQCFHUPTFBSFQJ-UWVGGRQHSA-N
XLogP2.19
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719129
trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719128
trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159758996
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
trans-(1S,3S)-3-[[6-[5-[(6-methoxypyrazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158852800
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-(1S,3S)-3-[[6-[5-[[2-(azetidin-1-yl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159277101
trans-(1S,3S)-3-[3-methyl-5-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 138719088
trans-(1S,3S)-3-[[6-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158580379

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid (CID 166666165) is trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid is Cn1nnc(-c2cnc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CBr.
What is the InChIKey of trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is HQCFHUPTFBSFQJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H18BrN5O3/c1-21-12(6-16)14(19-20-21)11-7-18-13(8-17-11)24-10-4-2-3-9(5-10)15(22)23/h7-10H,2-6H2,1H3,(H,22,23)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 396.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 166666165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).