3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid

C19H16F3N5O3 — CID 54514556

IUPAC3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)17-25-27(14-8-4-12(5-9-14)16(23)24)18(30)26(17)13-6-1-11(2-7-13)3-10-15(28)29/h1-2,4-9H,3,10H2,(H3,23,24)(H,28,29)
InChIKeyYLMNTLVVHQRQLU-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid

3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid (PubChem CID 54514556) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid
PubChem CID54514556
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)17-25-27(14-8-4-12(5-9-14)16(23)24)18(30)26(17)13-6-1-11(2-7-13)3-10-15(28)29/h1-2,4-9H,3,10H2,(H3,23,24)(H,28,29)
InChIKeyYLMNTLVVHQRQLU-UHFFFAOYSA-N
XLogP2.34
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid (CID 54514556) is 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid?
The InChIKey is YLMNTLVVHQRQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)17-25-27(14-8-4-12(5-9-14)16(23)24)18(30)26(17)13-6-1-11(2-7-13)3-10-15(28)29/h1-2,4-9H,3,10H2,(H3,23,24)(H,28,29).
What are the key properties of 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid?
3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid has a molecular weight of 419.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 54514556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).