3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C22H29N3O5 — CID 155123427

IUPAC3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)c1COC1CCCCO1
InChIInChI=1S/C22H29N3O5/c1-25-19(14-29-20-7-2-3-12-28-20)21(23-24-25)15-8-10-17(11-9-15)30-18-6-4-5-16(13-18)22(26)27/h8-11,16,18,20H,2-7,12-14H2,1H3,(H,26,27)
InChIKeyPLQUJFSUWRVWSQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.55
Rot. Bonds7

About 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155123427) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155123427
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)c1COC1CCCCO1
InChIInChI=1S/C22H29N3O5/c1-25-19(14-29-20-7-2-3-12-28-20)21(23-24-25)15-8-10-17(11-9-15)30-18-6-4-5-16(13-18)22(26)27/h8-11,16,18,20H,2-7,12-14H2,1H3,(H,26,27)
InChIKeyPLQUJFSUWRVWSQ-UHFFFAOYSA-N
XLogP3.55
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175696876
trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155678553
2-cyclohexyloxy-3-methyl-5-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]pyrazine
CID 154936316
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-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-methyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 149002041
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
ethyl (1S,2R,5R)-2-[[6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 164831227
trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719128
methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
3-[[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165056

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155123427) is 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)c1COC1CCCCO1.
What is the InChIKey of 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is PLQUJFSUWRVWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-25-19(14-29-20-7-2-3-12-28-20)21(23-24-25)15-8-10-17(11-9-15)30-18-6-4-5-16(13-18)22(26)27/h8-11,16,18,20H,2-7,12-14H2,1H3,(H,26,27).
What are the key properties of 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155123427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).