methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate

C18H16FN5O3 — CID 7386162

IUPACmethyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1
InChIInChI=1S/C18H16FN5O3/c1-27-18(26)12-5-7-14(8-6-12)21-17(25)15-16(20)24(23-22-15)10-11-3-2-4-13(19)9-11/h2-9H,10,20H2,1H3,(H,21,25)
InChIKeyUVYSMZMNILGXIY-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.09
Rot. Bonds5

About methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate

methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate (PubChem CID 7386162) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
PubChem CID7386162
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Namemethyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1
InChIInChI=1S/C18H16FN5O3/c1-27-18(26)12-5-7-14(8-6-12)21-17(25)15-16(20)24(23-22-15)10-11-3-2-4-13(19)9-11/h2-9H,10,20H2,1H3,(H,21,25)
InChIKeyUVYSMZMNILGXIY-UHFFFAOYSA-N
XLogP2.09
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate (CID 7386162) is methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1.
What is the InChIKey of methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate?
The InChIKey is UVYSMZMNILGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-27-18(26)12-5-7-14(8-6-12)21-17(25)15-16(20)24(23-22-15)10-11-3-2-4-13(19)9-11/h2-9H,10,20H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate?
methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate has a molecular weight of 369.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 7386162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).