3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C24H34N4O5 — CID 146440877

IUPAC3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCCCC(C)N(C)C(=O)OCc1c(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)nnn1C
InChIInChI=1S/C24H34N4O5/c1-5-7-16(2)27(3)24(31)32-15-21-22(25-26-28(21)4)17-10-12-19(13-11-17)33-20-9-6-8-18(14-20)23(29)30/h10-13,16,18,20H,5-9,14-15H2,1-4H3,(H,29,30)
InChIKeyXNHQYHSXQJEHFT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.26
Rot. Bonds9

About 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 146440877) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID146440877
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCCCC(C)N(C)C(=O)OCc1c(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)nnn1C
InChIInChI=1S/C24H34N4O5/c1-5-7-16(2)27(3)24(31)32-15-21-22(25-26-28(21)4)17-10-12-19(13-11-17)33-20-9-6-8-18(14-20)23(29)30/h10-13,16,18,20H,5-9,14-15H2,1-4H3,(H,29,30)
InChIKeyXNHQYHSXQJEHFT-UHFFFAOYSA-N
XLogP4.26
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 146440877) is 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is CCCC(C)N(C)C(=O)OCc1c(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)nnn1C.
What is the InChIKey of 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is XNHQYHSXQJEHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-5-7-16(2)27(3)24(31)32-15-21-22(25-26-28(21)4)17-10-12-19(13-11-17)33-20-9-6-8-18(14-20)23(29)30/h10-13,16,18,20H,5-9,14-15H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.26, 9 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-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146440877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).