3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine

C9H12F3N3S — CID 104854525

IUPAC3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C2CC2)ns1
InChIInChI=1S/C9H12F3N3S/c1-5(4-9(10,11)12)13-8-14-7(15-16-8)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyIRTBNCXLYGEVMS-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.17
Rot. Bonds4

About 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine

3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 104854525) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID104854525
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(CC(F)(F)F)Nc1nc(C2CC2)ns1
InChIInChI=1S/C9H12F3N3S/c1-5(4-9(10,11)12)13-8-14-7(15-16-8)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyIRTBNCXLYGEVMS-UHFFFAOYSA-N
XLogP3.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine (CID 104854525) is 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is CC(CC(F)(F)F)Nc1nc(C2CC2)ns1.
What is the InChIKey of 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IRTBNCXLYGEVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-5(4-9(10,11)12)13-8-14-7(15-16-8)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 251.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 104854525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).