1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid

C22H23N3O5 — CID 102467056

IUPAC1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
SMILESCc1ccc(OC[C@H]2O[C@@H](n3cc(C(=O)O)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-3-7-16(8-4-14)28-13-20-19(29-17-9-5-15(2)6-10-17)11-21(30-20)25-12-18(22(26)27)23-24-25/h3-10,12,19-21H,11,13H2,1-2H3,(H,26,27)/t19-,20+,21+/m0/s1
InChIKeyXWIFFYPCYDNWKL-PWRODBHTSA-N
MW409.44 g/mol
LogP3.41
Rot. Bonds7

About 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid

1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid (PubChem CID 102467056) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
PubChem CID102467056
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
SMILESCc1ccc(OC[C@H]2O[C@@H](n3cc(C(=O)O)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-3-7-16(8-4-14)28-13-20-19(29-17-9-5-15(2)6-10-17)11-21(30-20)25-12-18(22(26)27)23-24-25/h3-10,12,19-21H,11,13H2,1-2H3,(H,26,27)/t19-,20+,21+/m0/s1
InChIKeyXWIFFYPCYDNWKL-PWRODBHTSA-N
XLogP3.41
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
CID 102467054
4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
CID 44579214
4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 14410737
7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
CID 23278082
(5Z)-5-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methylidene]furan-2-one
CID 102411756
5-methyl-1-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 10741582
1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone
CID 102187369
5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole
CID 10745393
6-(ethylamino)-1-[(2R,4R,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 135007559
1-[(2R,4S,5R)-5-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-4-pyridin-4-yloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101464811
ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
CID 102187373
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid (CID 102467056) is 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid is Cc1ccc(OC[C@H]2O[C@@H](n3cc(C(=O)O)nn3)C[C@@H]2Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid?
The InChIKey is XWIFFYPCYDNWKL-PWRODBHTSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-3-7-16(8-4-14)28-13-20-19(29-17-9-5-15(2)6-10-17)11-21(30-20)25-12-18(22(26)27)23-24-25/h3-10,12,19-21H,11,13H2,1-2H3,(H,26,27)/t19-,20+,21+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid?
1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 102467056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).