1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H23N5O3 — CID 122102597

IUPAC1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(C)n(-c2ccccc2NC(=O)N2CC(C)CC(C(=O)O)C2)n1
InChIInChI=1S/C18H23N5O3/c1-11-8-14(17(24)25)10-22(9-11)18(26)20-15-6-4-5-7-16(15)23-13(3)19-12(2)21-23/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyQYHARNJOQHMUES-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.46
Rot. Bonds3

About 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102597) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102597
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1nc(C)n(-c2ccccc2NC(=O)N2CC(C)CC(C(=O)O)C2)n1
InChIInChI=1S/C18H23N5O3/c1-11-8-14(17(24)25)10-22(9-11)18(26)20-15-6-4-5-7-16(15)23-13(3)19-12(2)21-23/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyQYHARNJOQHMUES-UHFFFAOYSA-N
XLogP2.46
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122087078
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103223
1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
5-methyl-1-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101998
5-methyl-1-[(1-methyl-5-phenylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122103131
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
1-(1H-indol-4-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102272
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-[(2,5-dimethyl-4-pyridinyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 166238376
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102597) is 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is Cc1nc(C)n(-c2ccccc2NC(=O)N2CC(C)CC(C(=O)O)C2)n1.
What is the InChIKey of 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QYHARNJOQHMUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-8-14(17(24)25)10-22(9-11)18(26)20-15-6-4-5-7-16(15)23-13(3)19-12(2)21-23/h4-7,11,14H,8-10H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).