[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H15F2N5O3S — CID 3944214

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)nc2n1
InChIInChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-17(20-9)22-14(23-24)15(26)27-8-13(25)21-11-3-5-12(6-4-11)28-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,25)
InChIKeyXOBNCBYVVUBEPC-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.85
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3944214) has the molecular formula C17H15F2N5O3S and a molecular weight of 407.40 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3944214
Molecular FormulaC17H15F2N5O3S
Molecular Weight407.40 g/mol
Exact Mass407.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)nc2n1
InChIInChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-17(20-9)22-14(23-24)15(26)27-8-13(25)21-11-3-5-12(6-4-11)28-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,25)
InChIKeyXOBNCBYVVUBEPC-UHFFFAOYSA-N
XLogP2.85
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4006355
[2-(4-butylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862942
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862914
[2-(3-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407932
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521511
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407930
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4040230
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459563
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55317836
[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4690962
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408054

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 3944214) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(SC(F)F)cc3)nc2n1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XOBNCBYVVUBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3S/c1-9-7-10(2)24-17(20-9)22-14(23-24)15(26)27-8-13(25)21-11-3-5-12(6-4-11)28-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3944214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).