1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one

C16H20F3N5OS — CID 51335054

IUPAC1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C16H20F3N5OS/c1-3-22-6-8-23(9-7-22)14(25)11(2)26-15-21-20-13-5-4-12(10-24(13)15)16(17,18)19/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMMCUQXVZSUSEAJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one

1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one (PubChem CID 51335054) has the molecular formula C16H20F3N5OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
PubChem CID51335054
Molecular FormulaC16H20F3N5OS
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)CC1
InChIInChI=1S/C16H20F3N5OS/c1-3-22-6-8-23(9-7-22)14(25)11(2)26-15-21-20-13-5-4-12(10-24(13)15)16(17,18)19/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMMCUQXVZSUSEAJ-UHFFFAOYSA-N
XLogP2.39
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one (CID 51335054) is 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one is CCN1CCN(C(=O)C(C)Sc2nnc3ccc(C(F)(F)F)cn23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one?
The InChIKey is MMCUQXVZSUSEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5OS/c1-3-22-6-8-23(9-7-22)14(25)11(2)26-15-21-20-13-5-4-12(10-24(13)15)16(17,18)19/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one has a molecular weight of 387.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 51335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).