1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid

C18H22N4O3 — CID 122117168

IUPAC1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1nc(-c2ccc(C(=O)N3CC(C)CC(C(=O)O)C3)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-3-15-19-16(21-20-15)12-4-6-13(7-5-12)17(23)22-9-11(2)8-14(10-22)18(24)25/h4-7,11,14H,3,8-10H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyZGISSUFNXPHHPP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.22
Rot. Bonds4

About 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117168) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117168
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCc1nc(-c2ccc(C(=O)N3CC(C)CC(C(=O)O)C3)cc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-3-15-19-16(21-20-15)12-4-6-13(7-5-12)17(23)22-9-11(2)8-14(10-22)18(24)25/h4-7,11,14H,3,8-10H2,1-2H3,(H,24,25)(H,19,20,21)
InChIKeyZGISSUFNXPHHPP-UHFFFAOYSA-N
XLogP2.22
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117138
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118282
1-[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122117168) is 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid is CCc1nc(-c2ccc(C(=O)N3CC(C)CC(C(=O)O)C3)cc2)n[nH]1.
What is the InChIKey of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZGISSUFNXPHHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-15-19-16(21-20-15)12-4-6-13(7-5-12)17(23)22-9-11(2)8-14(10-22)18(24)25/h4-7,11,14H,3,8-10H2,1-2H3,(H,24,25)(H,19,20,21).
What are the key properties of 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).