methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C19H12F3N5O3S — CID 1079611

IUPACmethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H12F3N5O3S/c1-30-17(29)10-5-2-3-6-11(10)23-16(28)15-25-18-24-12(13-7-4-8-31-13)9-14(19(20,21)22)27(18)26-15/h2-9H,1H3,(H,23,28)
InChIKeyRHBOXVGBMFTODL-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 1079611) has the molecular formula C19H12F3N5O3S and a molecular weight of 447.40 g/mol. Its IUPAC name is methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID1079611
Molecular FormulaC19H12F3N5O3S
Molecular Weight447.40 g/mol
Exact Mass447.06
IUPAC Namemethyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H12F3N5O3S/c1-30-17(29)10-5-2-3-6-11(10)23-16(28)15-25-18-24-12(13-7-4-8-31-13)9-14(19(20,21)22)27(18)26-15/h2-9H,1H3,(H,23,28)
InChIKeyRHBOXVGBMFTODL-UHFFFAOYSA-N
XLogP3.91
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 1079611) is methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is RHBOXVGBMFTODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3S/c1-30-17(29)10-5-2-3-6-11(10)23-16(28)15-25-18-24-12(13-7-4-8-31-13)9-14(19(20,21)22)27(18)26-15/h2-9H,1H3,(H,23,28).
What are the key properties of methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 447.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1079611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).