2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C19H21FN6OS — CID 9104903

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1
InChIInChI=1S/C19H21FN6OS/c1-13-11-14(2)26-18(21-13)22-19(23-26)28-12-17(27)25-9-7-24(8-10-25)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHLNZITZUIGYYSN-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.32
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 9104903) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID9104903
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1
InChIInChI=1S/C19H21FN6OS/c1-13-11-14(2)26-18(21-13)22-19(23-26)28-12-17(27)25-9-7-24(8-10-25)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHLNZITZUIGYYSN-UHFFFAOYSA-N
XLogP2.32
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 9104903) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is HLNZITZUIGYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-13-11-14(2)26-18(21-13)22-19(23-26)28-12-17(27)25-9-7-24(8-10-25)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9104903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).