1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid

C15H17N3O5 — CID 94946416

IUPAC1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc(C(=O)O)c2C2CCCCC2)o1
InChIInChI=1S/C15H17N3O5/c19-14(20)11-7-6-10(23-11)8-18-13(9-4-2-1-3-5-9)12(15(21)22)16-17-18/h6-7,9H,1-5,8H2,(H,19,20)(H,21,22)
InChIKeyNJGMFXYXTYXXMV-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.36
Rot. Bonds5

About 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid

1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid (PubChem CID 94946416) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
PubChem CID94946416
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nnc(C(=O)O)c2C2CCCCC2)o1
InChIInChI=1S/C15H17N3O5/c19-14(20)11-7-6-10(23-11)8-18-13(9-4-2-1-3-5-9)12(15(21)22)16-17-18/h6-7,9H,1-5,8H2,(H,19,20)(H,21,22)
InChIKeyNJGMFXYXTYXXMV-UHFFFAOYSA-N
XLogP2.36
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
CID 165486533
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
5-[(3-cyclopropylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 64778183
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054590
5-[[(2R)-2-methylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 42233591
5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892

Frequently Asked Questions

What is the IUPAC name of 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid (CID 94946416) is 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid is O=C(O)c1ccc(Cn2nnc(C(=O)O)c2C2CCCCC2)o1.
What is the InChIKey of 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid?
The InChIKey is NJGMFXYXTYXXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(20)11-7-6-10(23-11)8-18-13(9-4-2-1-3-5-9)12(15(21)22)16-17-18/h6-7,9H,1-5,8H2,(H,19,20)(H,21,22).
What are the key properties of 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid?
1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid is sourced from PubChem (CID 94946416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).