3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid

C14H16N4O3 — CID 107272421

IUPAC3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESCCc1nc(C(=O)Nc2ccccc2CCC(=O)O)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-2-11-16-13(18-17-11)14(21)15-10-6-4-3-5-9(10)7-8-12(19)20/h3-6H,2,7-8H2,1H3,(H,15,21)(H,19,20)(H,16,17,18)
InChIKeyOGUDMAAWAQUBOB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.64
Rot. Bonds6

About 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid

3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 107272421) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID107272421
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid
SMILESCCc1nc(C(=O)Nc2ccccc2CCC(=O)O)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-2-11-16-13(18-17-11)14(21)15-10-6-4-3-5-9(10)7-8-12(19)20/h3-6H,2,7-8H2,1H3,(H,15,21)(H,19,20)(H,16,17,18)
InChIKeyOGUDMAAWAQUBOB-UHFFFAOYSA-N
XLogP1.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447474
3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107273501
N-(3-bromo-2-methylphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 107629541
N-[2-(2-methoxyethyl)phenyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 102907598
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
5-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-1,2,4-triazole-3-carboxamide
CID 114490800
3-[2-[(2-methylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 107272535
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327
3-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107272302
3-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 107272339
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid (CID 107272421) is 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid is CCc1nc(C(=O)Nc2ccccc2CCC(=O)O)n[nH]1.
What is the InChIKey of 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is OGUDMAAWAQUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-11-16-13(18-17-11)14(21)15-10-6-4-3-5-9(10)7-8-12(19)20/h3-6H,2,7-8H2,1H3,(H,15,21)(H,19,20)(H,16,17,18).
What are the key properties of 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid?
3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 107272421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).