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

C12H13N5O3 — CID 107273501

IUPAC3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESNc1n[nH]c(C(=O)Nc2ccccc2CCC(=O)O)n1
InChIInChI=1S/C12H13N5O3/c13-12-15-10(16-17-12)11(20)14-8-4-2-1-3-7(8)5-6-9(18)19/h1-4H,5-6H2,(H,14,20)(H,18,19)(H3,13,15,16,17)
InChIKeyFGLICKLFMSBURQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.66
Rot. Bonds5

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

3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid (PubChem CID 107273501) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
PubChem CID107273501
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESNc1n[nH]c(C(=O)Nc2ccccc2CCC(=O)O)n1
InChIInChI=1S/C12H13N5O3/c13-12-15-10(16-17-12)11(20)14-8-4-2-1-3-7(8)5-6-9(18)19/h1-4H,5-6H2,(H,14,20)(H,18,19)(H3,13,15,16,17)
InChIKeyFGLICKLFMSBURQ-UHFFFAOYSA-N
XLogP0.66
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenoxy]acetic acid
CID 63746198
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691
3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid
CID 107272421
3-amino-N-[2-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806098
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
3-[2-[(2-methylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 107272535
3-amino-N-(3-carbamoyl-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62805976
2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-hydroxybenzoic acid
CID 62792673
3-[2-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 107272419
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327
3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid
CID 115055282

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid (CID 107273501) is 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid is Nc1n[nH]c(C(=O)Nc2ccccc2CCC(=O)O)n1.
What is the InChIKey of 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is FGLICKLFMSBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-12-15-10(16-17-12)11(20)14-8-4-2-1-3-7(8)5-6-9(18)19/h1-4H,5-6H2,(H,14,20)(H,18,19)(H3,13,15,16,17).
What are the key properties of 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid?
3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 107273501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).