methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C14H13F3N4O3S — CID 2533261

IUPACmethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-9-6-4-3-5-8(9)11(23)24-2/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeyRCUINVWFQUDHPS-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2533261) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2533261
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC Namemethyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-9-6-4-3-5-8(9)11(23)24-2/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeyRCUINVWFQUDHPS-UHFFFAOYSA-N
XLogP2.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 2533261) is methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(C(F)(F)F)n1C.
What is the InChIKey of methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RCUINVWFQUDHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-21-12(14(15,16)17)19-20-13(21)25-7-10(22)18-9-6-4-3-5-8(9)11(23)24-2/h3-6H,7H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 374.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2533261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).