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

C12H17F3N4S — CID 133431553

IUPAC2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C3CC3)s2)CCN1CC(F)(F)F
InChIInChI=1S/C12H17F3N4S/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-16-10(20-11)9-2-3-9/h8-9H,2-7H2,1H3
InChIKeyMUCGYOMCSHNBQQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.49
Rot. Bonds3

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

2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 133431553) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID133431553
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C3CC3)s2)CCN1CC(F)(F)F
InChIInChI=1S/C12H17F3N4S/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-16-10(20-11)9-2-3-9/h8-9H,2-7H2,1H3
InChIKeyMUCGYOMCSHNBQQ-UHFFFAOYSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 133431553) is 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole is CC1CN(c2nnc(C3CC3)s2)CCN1CC(F)(F)F.
What is the InChIKey of 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is MUCGYOMCSHNBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-8-6-18(4-5-19(8)7-12(13,14)15)11-17-16-10(20-11)9-2-3-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 306.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133431553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).