trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C24H27N3O3 — CID 163426319

IUPACtrans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CCc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-27-22(15-10-17-6-3-2-4-7-17)23(25-26-27)18-11-13-20(14-12-18)30-21-9-5-8-19(16-21)24(28)29/h2-4,6-7,11-14,19,21H,5,8-10,15-16H2,1H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyNMSPCJPNFSIBOS-FPOVZHCZSA-N
MW405.50 g/mol
LogP4.29
Rot. Bonds7

About trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163426319) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID163426319
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nametrans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CCc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-27-22(15-10-17-6-3-2-4-7-17)23(25-26-27)18-11-13-20(14-12-18)30-21-9-5-8-19(16-21)24(28)29/h2-4,6-7,11-14,19,21H,5,8-10,15-16H2,1H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyNMSPCJPNFSIBOS-FPOVZHCZSA-N
XLogP4.29
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155123427
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155678553
4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163868089
trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163937781
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide
CID 155007810
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719129
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 166666165
trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719128

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 163426319) is trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is NMSPCJPNFSIBOS-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-27-22(15-10-17-6-3-2-4-7-17)23(25-26-27)18-11-13-20(14-12-18)30-21-9-5-8-19(16-21)24(28)29/h2-4,6-7,11-14,19,21H,5,8-10,15-16H2,1H3,(H,28,29)/t19-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).