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

C20H19FN4O3 — CID 24515505

IUPACpropan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCc1nc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-12(2)28-20(27)14-4-8-16(9-5-14)23-19(26)18-22-13(3)25(24-18)17-10-6-15(21)7-11-17/h4-12H,1-3H3,(H,23,26)
InChIKeyVJFFUCXZEFECJV-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.53
Rot. Bonds5

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

propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate (PubChem CID 24515505) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
PubChem CID24515505
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate
SMILESCc1nc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-12(2)28-20(27)14-4-8-16(9-5-14)23-19(26)18-22-13(3)25(24-18)17-10-6-15(21)7-11-17/h4-12H,1-3H3,(H,23,26)
InChIKeyVJFFUCXZEFECJV-UHFFFAOYSA-N
XLogP3.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 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
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
4-(2-{5-[(4-Fluoro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-benzoic acid methyl ester
CID 649743
Ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3399628
Ethyl 4-[[2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1016285
ethyl 4-[({[1-(2-fluorophenyl)-1H-tetrazol-5-yl]thio}acetyl)amino]benzoate
CID 1317540

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate (CID 24515505) is propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate is Cc1nc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
The InChIKey is VJFFUCXZEFECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-12(2)28-20(27)14-4-8-16(9-5-14)23-19(26)18-22-13(3)25(24-18)17-10-6-15(21)7-11-17/h4-12H,1-3H3,(H,23,26).
What are the key properties of propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate?
propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate has a molecular weight of 382.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 24515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).