2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H14F3N5OS — CID 133431416

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CN(c2nn3c(=O)ccnc3s2)CCN1CC(F)(F)F
InChIInChI=1S/C12H14F3N5OS/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-20-9(21)2-3-16-10(20)22-11/h2-3,8H,4-7H2,1H3
InChIKeySTQQQPMJMJAHTO-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.22
Rot. Bonds2

About 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133431416) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133431416
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CN(c2nn3c(=O)ccnc3s2)CCN1CC(F)(F)F
InChIInChI=1S/C12H14F3N5OS/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-20-9(21)2-3-16-10(20)22-11/h2-3,8H,4-7H2,1H3
InChIKeySTQQQPMJMJAHTO-UHFFFAOYSA-N
XLogP1.22
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133431416) is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC1CN(c2nn3c(=O)ccnc3s2)CCN1CC(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is STQQQPMJMJAHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-20-9(21)2-3-16-10(20)22-11/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 333.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).