methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate

C13H8F3N5O3S — CID 110385107

IUPACmethyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C13H8F3N5O3S/c1-24-10(23)6-2-4-7(5-3-6)17-8(22)9-20-21-11(13(14,15)16)18-19-12(21)25-9/h2-5H,1H3,(H,17,22)
InChIKeyVRFUPVDWTZIRTD-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.24
Rot. Bonds3

About methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate

methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate (PubChem CID 110385107) has the molecular formula C13H8F3N5O3S and a molecular weight of 371.30 g/mol. Its IUPAC name is methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
PubChem CID110385107
Molecular FormulaC13H8F3N5O3S
Molecular Weight371.30 g/mol
Exact Mass371.03
IUPAC Namemethyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C13H8F3N5O3S/c1-24-10(23)6-2-4-7(5-3-6)17-8(22)9-20-21-11(13(14,15)16)18-19-12(21)25-9/h2-5H,1H3,(H,17,22)
InChIKeyVRFUPVDWTZIRTD-UHFFFAOYSA-N
XLogP2.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
methyl 4-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)amino]benzoate
CID 110385486
N-(3-bromophenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385115
N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385253
methyl 4-[[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetyl]amino]benzoate
CID 171701463
N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384925
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
CID 53100043
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914
N-(4-cyanophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385330

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate (CID 110385107) is methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)nnc3s2)cc1.
What is the InChIKey of methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate?
The InChIKey is VRFUPVDWTZIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O3S/c1-24-10(23)6-2-4-7(5-3-6)17-8(22)9-20-21-11(13(14,15)16)18-19-12(21)25-9/h2-5H,1H3,(H,17,22).
What are the key properties of methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate?
methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate has a molecular weight of 371.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]amino]benzoate is sourced from PubChem (CID 110385107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).