trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C17H21BrN4O3 — CID 138684979

IUPACtrans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CBr)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H21BrN4O3/c1-10-15(25-12-5-3-4-11(8-12)17(23)24)7-6-13(19-10)16-14(9-18)22(2)21-20-16/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeySCBWLTHFPOWBSU-RYUDHWBXSA-N
MW409.28 g/mol
LogP3.10
Rot. Bonds5

About trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138684979) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138684979
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Nametrans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CBr)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C17H21BrN4O3/c1-10-15(25-12-5-3-4-11(8-12)17(23)24)7-6-13(19-10)16-14(9-18)22(2)21-20-16/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1
InChIKeySCBWLTHFPOWBSU-RYUDHWBXSA-N
XLogP3.10
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
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
trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166666148
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
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-[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-[[6-[5-[[hydroxy-[methyl(propyl)amino]methoxy]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166762760
trans-(1S,3S)-3-[[6-[5-[[[tert-butyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684781
trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 157157555
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986
trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146579639
trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 152556323

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138684979) is trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CBr)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is SCBWLTHFPOWBSU-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-10-15(25-12-5-3-4-11(8-12)17(23)24)7-6-13(19-10)16-14(9-18)22(2)21-20-16/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 409.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138684979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).