5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid

C22H23N7O2 — CID 171057021

IUPAC5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C1(c2cn[nH]n2)C=CC(c2ccccc2)=C(C2CCNCC2)C1
InChIInChI=1S/C22H23N7O2/c30-21(31)19-20(27-29-26-19)22(18-13-24-28-25-18)9-6-16(14-4-2-1-3-5-14)17(12-22)15-7-10-23-11-8-15/h1-6,9,13,15,23H,7-8,10-12H2,(H,30,31)(H,24,25,28)(H,26,27,29)
InChIKeyKBYSJWWFXRRPJO-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.32
Rot. Bonds5

About 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid

5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid (PubChem CID 171057021) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid
PubChem CID171057021
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C1(c2cn[nH]n2)C=CC(c2ccccc2)=C(C2CCNCC2)C1
InChIInChI=1S/C22H23N7O2/c30-21(31)19-20(27-29-26-19)22(18-13-24-28-25-18)9-6-16(14-4-2-1-3-5-14)17(12-22)15-7-10-23-11-8-15/h1-6,9,13,15,23H,7-8,10-12H2,(H,30,31)(H,24,25,28)(H,26,27,29)
InChIKeyKBYSJWWFXRRPJO-UHFFFAOYSA-N
XLogP2.32
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid (CID 171057021) is 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C1(c2cn[nH]n2)C=CC(c2ccccc2)=C(C2CCNCC2)C1.
What is the InChIKey of 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is KBYSJWWFXRRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c30-21(31)19-20(27-29-26-19)22(18-13-24-28-25-18)9-6-16(14-4-2-1-3-5-14)17(12-22)15-7-10-23-11-8-15/h1-6,9,13,15,23H,7-8,10-12H2,(H,30,31)(H,24,25,28)(H,26,27,29).
What are the key properties of 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid?
5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-phenyl-5-piperidin-4-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 171057021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).