2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid

C12H20N6O3 — CID 62311321

IUPAC2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCc2nncn2C)CC1
InChIInChI=1S/C12H20N6O3/c1-9(11(19)20)17-3-5-18(6-4-17)12(21)13-7-10-15-14-8-16(10)2/h8-9H,3-7H2,1-2H3,(H,13,21)(H,19,20)
InChIKeyFWUYYBFFLLVMLF-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.88
Rot. Bonds4

About 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid

2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid (PubChem CID 62311321) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
PubChem CID62311321
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)NCc2nncn2C)CC1
InChIInChI=1S/C12H20N6O3/c1-9(11(19)20)17-3-5-18(6-4-17)12(21)13-7-10-15-14-8-16(10)2/h8-9H,3-7H2,1-2H3,(H,13,21)(H,19,20)
InChIKeyFWUYYBFFLLVMLF-UHFFFAOYSA-N
XLogP-0.88
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 115584087
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824868
2-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62310705
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
2-[4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62309915
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62693120
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid (CID 62311321) is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)NCc2nncn2C)CC1.
What is the InChIKey of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is FWUYYBFFLLVMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-9(11(19)20)17-3-5-18(6-4-17)12(21)13-7-10-15-14-8-16(10)2/h8-9H,3-7H2,1-2H3,(H,13,21)(H,19,20).
What are the key properties of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid?
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).