1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C13H13F3N4O2S — CID 2100833

IUPAC1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOCCn1c(SCC(=O)C(F)(F)F)nnc1-c1ccncc1
InChIInChI=1S/C13H13F3N4O2S/c1-22-7-6-20-11(9-2-4-17-5-3-9)18-19-12(20)23-8-10(21)13(14,15)16/h2-5H,6-8H2,1H3
InChIKeyXMPVGGHRWIXISW-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.21
Rot. Bonds7

About 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 2100833) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID2100833
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCOCCn1c(SCC(=O)C(F)(F)F)nnc1-c1ccncc1
InChIInChI=1S/C13H13F3N4O2S/c1-22-7-6-20-11(9-2-4-17-5-3-9)18-19-12(20)23-8-10(21)13(14,15)16/h2-5H,6-8H2,1H3
InChIKeyXMPVGGHRWIXISW-UHFFFAOYSA-N
XLogP2.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 2100833) is 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is COCCn1c(SCC(=O)C(F)(F)F)nnc1-c1ccncc1.
What is the InChIKey of 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is XMPVGGHRWIXISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-22-7-6-20-11(9-2-4-17-5-3-9)18-19-12(20)23-8-10(21)13(14,15)16/h2-5H,6-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 346.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2100833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).