2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C19H22N6OS — CID 6487457

IUPAC2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3cc(-c4ccccc4)nc(N)n23)CC1
InChIInChI=1S/C19H22N6OS/c1-13-7-9-24(10-8-13)17(26)12-27-19-23-22-16-11-15(21-18(20)25(16)19)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H2,20,21)
InChIKeyRXRUQFVCDMKGBU-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.72
Rot. Bonds4

About 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 6487457) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID6487457
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3cc(-c4ccccc4)nc(N)n23)CC1
InChIInChI=1S/C19H22N6OS/c1-13-7-9-24(10-8-13)17(26)12-27-19-23-22-16-11-15(21-18(20)25(16)19)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H2,20,21)
InChIKeyRXRUQFVCDMKGBU-UHFFFAOYSA-N
XLogP2.72
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7531200
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135816938
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1434069
1-(4-methylpiperidin-1-yl)-2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 18569829
1-(4-methylpiperidin-1-yl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7217713
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1150392
1-(azepan-1-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 40982060
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7206459
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 6487457) is 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nnc3cc(-c4ccccc4)nc(N)n23)CC1.
What is the InChIKey of 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is RXRUQFVCDMKGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-7-9-24(10-8-13)17(26)12-27-19-23-22-16-11-15(21-18(20)25(16)19)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H2,20,21).
What are the key properties of 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 6487457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).