3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid

C15H18N4O3 — CID 120519981

IUPAC3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H18N4O3/c1-11(2)18(9-8-13(20)21)15(22)14-16-10-19(17-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyRHIWZTYHBRMGJC-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.59
Rot. Bonds6

About 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 120519981) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID120519981
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C15H18N4O3/c1-11(2)18(9-8-13(20)21)15(22)14-16-10-19(17-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyRHIWZTYHBRMGJC-UHFFFAOYSA-N
XLogP1.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207809
3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 84588965
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 139472699
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
3-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119206835
3-[propan-2-yl-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]propanoic acid
CID 120520061
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 107517011
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
1-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 136519436

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 120519981) is 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is RHIWZTYHBRMGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-11(2)18(9-8-13(20)21)15(22)14-16-10-19(17-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).