3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid

C13H15N5O3 — CID 62793352

IUPAC3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-4-2-3-5-9(8)18(7-6-10(19)20)12(21)11-15-13(14)17-16-11/h2-5H,6-7H2,1H3,(H,19,20)(H3,14,15,16,17)
InChIKeyQBWHUJYNOIVQHP-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.82
Rot. Bonds5

About 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid

3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid (PubChem CID 62793352) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid
PubChem CID62793352
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C13H15N5O3/c1-8-4-2-3-5-9(8)18(7-6-10(19)20)12(21)11-15-13(14)17-16-11/h2-5H,6-7H2,1H3,(H,19,20)(H3,14,15,16,17)
InChIKeyQBWHUJYNOIVQHP-UHFFFAOYSA-N
XLogP0.82
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
CID 79814984
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-amino-N-benzyl-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 55114994
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-amino-N-methyl-N-(3-phenylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115524
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid (CID 62793352) is 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid?
The InChIKey is QBWHUJYNOIVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-4-2-3-5-9(8)18(7-6-10(19)20)12(21)11-15-13(14)17-16-11/h2-5H,6-7H2,1H3,(H,19,20)(H3,14,15,16,17).
What are the key properties of 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid?
3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-amino-1H-1,2,4-triazole-5-carbonyl)-2-methylanilino)propanoic acid is sourced from PubChem (CID 62793352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).