2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid

C28H33N3O3 — CID 54367326

IUPAC2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4C(=O)O)cc3)n2)C1
InChIInChI=1S/C28H33N3O3/c1-18(2)10-11-19-6-5-7-22(16-19)26(32)27-29-25(30-31-27)17-20-12-14-21(15-13-20)23-8-3-4-9-24(23)28(33)34/h3-4,8-9,12-15,18-19,22H,5-7,10-11,16-17H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyUQRKCCYIOIKSDJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.19
Rot. Bonds9

About 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid

2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid (PubChem CID 54367326) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid
PubChem CID54367326
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4C(=O)O)cc3)n2)C1
InChIInChI=1S/C28H33N3O3/c1-18(2)10-11-19-6-5-7-22(16-19)26(32)27-29-25(30-31-27)17-20-12-14-21(15-13-20)23-8-3-4-9-24(23)28(33)34/h3-4,8-9,12-15,18-19,22H,5-7,10-11,16-17H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyUQRKCCYIOIKSDJ-UHFFFAOYSA-N
XLogP6.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid (CID 54367326) is 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid is CC(C)CCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4C(=O)O)cc3)n2)C1.
What is the InChIKey of 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is UQRKCCYIOIKSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18(2)10-11-19-6-5-7-22(16-19)26(32)27-29-25(30-31-27)17-20-12-14-21(15-13-20)23-8-3-4-9-24(23)28(33)34/h3-4,8-9,12-15,18-19,22H,5-7,10-11,16-17H2,1-2H3,(H,33,34)(H,29,30,31).
What are the key properties of 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).