2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole

C12H19F3N4S — CID 133431666

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1
InChIInChI=1S/C12H19F3N4S/c1-3-4-10-16-17-11(20-10)18-5-6-19(9(2)7-18)8-12(13,14)15/h9H,3-8H2,1-2H3
InChIKeySFRXZJGVDTVXAC-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole (PubChem CID 133431666) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole
PubChem CID133431666
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1
InChIInChI=1S/C12H19F3N4S/c1-3-4-10-16-17-11(20-10)18-5-6-19(9(2)7-18)8-12(13,14)15/h9H,3-8H2,1-2H3
InChIKeySFRXZJGVDTVXAC-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole (CID 133431666) is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole is CCCc1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is SFRXZJGVDTVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-3-4-10-16-17-11(20-10)18-5-6-19(9(2)7-18)8-12(13,14)15/h9H,3-8H2,1-2H3.
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole?
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 308.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 133431666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).