4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid

C13H21N5O3 — CID 64532366

IUPAC4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O3/c1-13(11(19)20)4-7-18(8-5-13)12(21)14-6-2-3-10-15-9-16-17-10/h9H,2-8H2,1H3,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyWSRIWPMFTLXELK-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.63
Rot. Bonds5

About 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 64532366) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID64532366
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O3/c1-13(11(19)20)4-7-18(8-5-13)12(21)14-6-2-3-10-15-9-16-17-10/h9H,2-8H2,1H3,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyWSRIWPMFTLXELK-UHFFFAOYSA-N
XLogP0.63
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
CID 79609464
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopentane-1-carboxamide
CID 79001381
3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64523324
2-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64523521
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 64523130
1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
4-methyl-1-(2-pyridin-2-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 63123409
1-(2-aminoethylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63124361
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 106215938

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid (CID 64532366) is 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCCc2ncn[nH]2)CC1.
What is the InChIKey of 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is WSRIWPMFTLXELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(11(19)20)4-7-18(8-5-13)12(21)14-6-2-3-10-15-9-16-17-10/h9H,2-8H2,1H3,(H,14,21)(H,19,20)(H,15,16,17).
What are the key properties of 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 64532366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).