2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid

C8H12N4O3 — CID 43211123

IUPAC2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESCC(C(=O)N(C)CC(=O)O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(12-5-9-4-10-12)8(15)11(2)3-7(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeySDKJLVKWWZRSKW-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.62
Rot. Bonds4

About 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid

2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (PubChem CID 43211123) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
PubChem CID43211123
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
SMILESCC(C(=O)N(C)CC(=O)O)n1cncn1
InChIInChI=1S/C8H12N4O3/c1-6(12-5-9-4-10-12)8(15)11(2)3-7(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeySDKJLVKWWZRSKW-UHFFFAOYSA-N
XLogP-0.62
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Morpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 51076698
1-(4-Propan-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53500648
1-(4-Acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53517310
1-(4-Acetylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53525550
1-(2,4-Dimethylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 71877432
2-[[2-(1,2,4-Triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257801
2-[3-(1,2,4-Triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257973
2-[2-(1,2,4-Triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258376
3,3,3-Trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 79795982
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 103915555
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 107482817
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 10808167

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid (CID 43211123) is 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is CC(C(=O)N(C)CC(=O)O)n1cncn1.
What is the InChIKey of 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is SDKJLVKWWZRSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(12-5-9-4-10-12)8(15)11(2)3-7(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid?
2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 212.21 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 43211123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).