3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid

C9H14N4O4 — CID 103152362

IUPAC3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1n[nH]c(C)n1)CC(=O)O
InChIInChI=1S/C9H14N4O4/c1-5-11-8(13-12-5)9(16)10-4-6(17-2)3-7(14)15/h6H,3-4H2,1-2H3,(H,10,16)(H,14,15)(H,11,12,13)
InChIKeyCTBRGFJGJSCUFQ-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.67
Rot. Bonds6

About 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid

3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid (PubChem CID 103152362) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
PubChem CID103152362
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
SMILESCOC(CNC(=O)c1n[nH]c(C)n1)CC(=O)O
InChIInChI=1S/C9H14N4O4/c1-5-11-8(13-12-5)9(16)10-4-6(17-2)3-7(14)15/h6H,3-4H2,1-2H3,(H,10,16)(H,14,15)(H,11,12,13)
InChIKeyCTBRGFJGJSCUFQ-UHFFFAOYSA-N
XLogP-0.67
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-3-methoxybutanoic acid
CID 103153138
N-(2,3-dimethoxypropyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 114101659
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153142
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
3-methoxy-4-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 103153260
4-[(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)amino]-3-methoxybutanoic acid
CID 103152929
5-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786590
3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
3-[[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81063659
3-methoxy-4-[(3-methylfuran-2-carbonyl)amino]butanoic acid
CID 103152988
3-methoxy-4-(quinoline-2-carbonylamino)butanoic acid
CID 103152204
5-methyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326905

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid (CID 103152362) is 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid is COC(CNC(=O)c1n[nH]c(C)n1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
The InChIKey is CTBRGFJGJSCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-5-11-8(13-12-5)9(16)10-4-6(17-2)3-7(14)15/h6H,3-4H2,1-2H3,(H,10,16)(H,14,15)(H,11,12,13).
What are the key properties of 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid?
3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103152362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).