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

C20H19ClF3N5O3 — CID 70078272

IUPACmethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H18F3N5O3.ClH/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);1H
InChIKeyYDOVZIGECNMVQG-UHFFFAOYSA-N
MW469.85 g/mol
LogP2.85
Rot. Bonds6

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

methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (PubChem CID 70078272) has the molecular formula C20H19ClF3N5O3 and a molecular weight of 469.85 g/mol. Its IUPAC name is methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
PubChem CID70078272
Molecular FormulaC20H19ClF3N5O3
Molecular Weight469.85 g/mol
Exact Mass469.11
IUPAC Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-n2nc(C(F)(F)F)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H18F3N5O3.ClH/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);1H
InChIKeyYDOVZIGECNMVQG-UHFFFAOYSA-N
XLogP2.85
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 52.85
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;hydrochloride?
The IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride (CID 70078272) is methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is YDOVZIGECNMVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.ClH/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);1H.
What are the key properties of methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[1-(4-carbamimidoylphenyl)-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride has a molecular weight of 469.85 g/mol, XLogP of 2.85, 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;hydrochloride is sourced from PubChem (CID 70078272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).