1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

C17H17F2N5OS — CID 110235257

IUPAC1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C17H17F2N5OS/c18-16(19)14-7-13(22-17-20-10-21-24(14)17)12-2-1-4-23(8-12)15(25)6-11-3-5-26-9-11/h3,5,7,9-10,12,16H,1-2,4,6,8H2
InChIKeyKALCKUGFJJCEMF-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.07
Rot. Bonds4

About 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110235257) has the molecular formula C17H17F2N5OS and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID110235257
Molecular FormulaC17H17F2N5OS
Molecular Weight377.42 g/mol
Exact Mass377.11
IUPAC Name1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C17H17F2N5OS/c18-16(19)14-7-13(22-17-20-10-21-24(14)17)12-2-1-4-23(8-12)15(25)6-11-3-5-26-9-11/h3,5,7,9-10,12,16H,1-2,4,6,8H2
InChIKeyKALCKUGFJJCEMF-UHFFFAOYSA-N
XLogP3.07
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5,6-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 644415
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
[3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162646919
[3-[5-(Difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162653016
[3-[5-(Difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162655877
[3-(2,5-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162656343
[4-Methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162656716
7-[1-(4,5,6,7-Tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
CID 162660099
4,5,6,7-Tetrahydro-1-benzothiophen-2-yl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)azepan-1-yl]methanone
CID 162660359
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(3S)-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 162660521
[3-(5-Propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162661797
[3-[5-Methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162663071

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 110235257) is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.
What is the InChIKey of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KALCKUGFJJCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS/c18-16(19)14-7-13(22-17-20-10-21-24(14)17)12-2-1-4-23(8-12)15(25)6-11-3-5-26-9-11/h3,5,7,9-10,12,16H,1-2,4,6,8H2.
What are the key properties of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 377.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 110235257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).