2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

C20H16FN5OS — CID 162647565

IUPAC2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C20H16FN5OS/c1-13-11-18(23-16-9-7-15(21)8-10-16)26-19(22-13)24-20(25-26)28-12-17(27)14-5-3-2-4-6-14/h2-11,23H,12H2,1H3
InChIKeyGBPQYHPPWLDXOH-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.29
Rot. Bonds6

About 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 162647565) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
PubChem CID162647565
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C20H16FN5OS/c1-13-11-18(23-16-9-7-15(21)8-10-16)26-19(22-13)24-20(25-26)28-12-17(27)14-5-3-2-4-6-14/h2-11,23H,12H2,1H3
InChIKeyGBPQYHPPWLDXOH-UHFFFAOYSA-N
XLogP4.29
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (CID 162647565) is 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is Cc1cc(Nc2ccc(F)cc2)n2nc(SCC(=O)c3ccccc3)nc2n1.
What is the InChIKey of 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is GBPQYHPPWLDXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-13-11-18(23-16-9-7-15(21)8-10-16)26-19(22-13)24-20(25-26)28-12-17(27)14-5-3-2-4-6-14/h2-11,23H,12H2,1H3.
What are the key properties of 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 393.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-fluoroanilino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 162647565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).