methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate

C18H15FN4O3 — CID 17432415

IUPACmethyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN4O3/c1-11-20-16(22-23(11)15-9-5-13(19)6-10-15)17(24)21-14-7-3-12(4-8-14)18(25)26-2/h3-10H,1-2H3,(H,21,24)
InChIKeyVGCKGQHXLAMTHX-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate

methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate (PubChem CID 17432415) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
PubChem CID17432415
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Namemethyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN4O3/c1-11-20-16(22-23(11)15-9-5-13(19)6-10-15)17(24)21-14-7-3-12(4-8-14)18(25)26-2/h3-10H,1-2H3,(H,21,24)
InChIKeyVGCKGQHXLAMTHX-UHFFFAOYSA-N
XLogP2.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-({[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2201536
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
Ethyl 4-(1-phenyl-1H-1,2,4-triazole-3-amido)benzoate
CID 15990130
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
methyl 4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52941228
Ethyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 62705489
Methyl 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 62705491
Methyl 4-((((4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetyl)amino)benzoate
CID 614456
4-{2-[4-Methyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 1123950
methyl 4-({[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1156898
Methyl 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 3456632
4-(2-{5-[(4-Fluoro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-benzoic acid methyl ester
CID 649743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate (CID 17432415) is methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The InChIKey is VGCKGQHXLAMTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-11-20-16(22-23(11)15-9-5-13(19)6-10-15)17(24)21-14-7-3-12(4-8-14)18(25)26-2/h3-10H,1-2H3,(H,21,24).
What are the key properties of methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate has a molecular weight of 354.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 17432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).