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

C20H18F3N5O3 — CID 54473295

IUPACmethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H18F3N5O3/c1-31-16(29)11-4-12-2-7-14(8-3-12)27-18(20(21,22)23)26-28(19(27)30)15-9-5-13(6-10-15)17(24)25/h2-3,5-10H,4,11H2,1H3,(H3,24,25)
InChIKeyXJUCHYURLOBKJW-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.43
Rot. Bonds6

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

methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (PubChem CID 54473295) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
PubChem CID54473295
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H18F3N5O3/c1-31-16(29)11-4-12-2-7-14(8-3-12)27-18(20(21,22)23)26-28(19(27)30)15-9-5-13(6-10-15)17(24)25/h2-3,5-10H,4,11H2,1H3,(H3,24,25)
InChIKeyXJUCHYURLOBKJW-UHFFFAOYSA-N
XLogP2.43
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate (CID 54473295) is methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
The InChIKey is XJUCHYURLOBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-31-16(29)11-4-12-2-7-14(8-3-12)27-18(20(21,22)23)26-28(19(27)30)15-9-5-13(6-10-15)17(24)25/h2-3,5-10H,4,11H2,1H3,(H3,24,25).
What are the key properties of methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate?
methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate has a molecular weight of 433.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate is sourced from PubChem (CID 54473295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).