3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid

C17H21N3O2 — CID 175864414

IUPAC3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCCc1nc(-c2cc(C(=O)O)c(CC)c(C3CCC3)c2)n[nH]1
InChIInChI=1S/C17H21N3O2/c1-3-12-13(10-6-5-7-10)8-11(9-14(12)17(21)22)16-18-15(4-2)19-20-16/h8-10H,3-7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyZLXBZOJUXAENGN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.56
Rot. Bonds5

About 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid

3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 175864414) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
PubChem CID175864414
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCCc1nc(-c2cc(C(=O)O)c(CC)c(C3CCC3)c2)n[nH]1
InChIInChI=1S/C17H21N3O2/c1-3-12-13(10-6-5-7-10)8-11(9-14(12)17(21)22)16-18-15(4-2)19-20-16/h8-10H,3-7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyZLXBZOJUXAENGN-UHFFFAOYSA-N
XLogP3.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclobutyl-2-ethyl-3-methylbenzoic acid
CID 142717981
3-chloro-5-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2-methylbenzoic acid
CID 175864363
3-cyclobutyl-5-[2-(2-methoxyethyl)-1H-imidazol-5-yl]-2-methylbenzoic acid
CID 175864210
4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile
CID 70907824
4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid
CID 129110974
5-cyclopentyl-4-ethyl-1H-pyrazole-3-carboxylic acid
CID 105461886
2-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739497
[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]methanol
CID 107504760
cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
CID 174669255
N-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
CID 126784613
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid (CID 175864414) is 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid is CCc1nc(-c2cc(C(=O)O)c(CC)c(C3CCC3)c2)n[nH]1.
What is the InChIKey of 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is ZLXBZOJUXAENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-12-13(10-6-5-7-10)8-11(9-14(12)17(21)22)16-18-15(4-2)19-20-16/h8-10H,3-7H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 175864414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).