2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid

C13H21N5O3 — CID 79609464

IUPAC2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(20)8-10-3-6-18(7-4-10)13(21)14-5-1-2-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeySHGXRYHDEFLGJG-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.63
Rot. Bonds6

About 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid

2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid (PubChem CID 79609464) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
PubChem CID79609464
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(20)8-10-3-6-18(7-4-10)13(21)14-5-1-2-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeySHGXRYHDEFLGJG-UHFFFAOYSA-N
XLogP0.63
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618296
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-2-yl]acetic acid
CID 64532182
4-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 64532366
1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
2-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 64523130
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
CID 64561967
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 64532172
2-[1-(3-cyclopentylpropylcarbamoyl)piperidin-4-yl]acetic acid
CID 106005309
2-[1-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]piperidin-4-yl]acetic acid
CID 106404747
4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357
2-[1-(propylcarbamoyl)piperidin-4-yl]acetic acid
CID 29080141

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid (CID 79609464) is 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)NCCCc2ncn[nH]2)CC1.
What is the InChIKey of 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid?
The InChIKey is SHGXRYHDEFLGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(20)8-10-3-6-18(7-4-10)13(21)14-5-1-2-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17).
What are the key properties of 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).