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5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C27H30ClN3O4 — CID 155422879

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(C4CCC4)c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-34-21-10-5-17(6-11-21)16-31-26(25(27(32)33)29-30-31)35-22-12-7-18(8-13-22)20-9-14-24(28)23(15-20)19-3-2-4-19/h5-6,9-11,14-15,18-19,22H,2-4,7-8,12-13,16H2,1H3,(H,32,33)
InChIKeyVZLNTMPQGOTBNV-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.06
Rot. Bonds8

About 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422879) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422879
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(C4CCC4)c3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-34-21-10-5-17(6-11-21)16-31-26(25(27(32)33)29-30-31)35-22-12-7-18(8-13-22)20-9-14-24(28)23(15-20)19-3-2-4-19/h5-6,9-11,14-15,18-19,22H,2-4,7-8,12-13,16H2,1H3,(H,32,33)
InChIKeyVZLNTMPQGOTBNV-UHFFFAOYSA-N
XLogP6.06
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422879) is 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2OC2CCC(c3ccc(Cl)c(C4CCC4)c3)CC2)cc1.
What is the InChIKey of 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is VZLNTMPQGOTBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-34-21-10-5-17(6-11-21)16-31-26(25(27(32)33)29-30-31)35-22-12-7-18(8-13-22)20-9-14-24(28)23(15-20)19-3-2-4-19/h5-6,9-11,14-15,18-19,22H,2-4,7-8,12-13,16H2,1H3,(H,32,33).
What are the key properties of 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 496.01 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-3-cyclobutylphenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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