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

C9H12F3N3S — CID 79839907

IUPAC3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)CCCNc1nc(C2CC2)ns1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)4-1-5-13-8-14-7(15-16-8)6-2-3-6/h6H,1-5H2,(H,13,14,15)
InChIKeyPMVTZIIOXNTQCB-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.17
Rot. Bonds5

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

3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79839907) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
PubChem CID79839907
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)CCCNc1nc(C2CC2)ns1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)4-1-5-13-8-14-7(15-16-8)6-2-3-6/h6H,1-5H2,(H,13,14,15)
InChIKeyPMVTZIIOXNTQCB-UHFFFAOYSA-N
XLogP3.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (CID 79839907) is 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)CCCNc1nc(C2CC2)ns1.
What is the InChIKey of 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PMVTZIIOXNTQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c10-9(11,12)4-1-5-13-8-14-7(15-16-8)6-2-3-6/h6H,1-5H2,(H,13,14,15).
What are the key properties of 3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 251.28 g/mol, XLogP of 3.17, 5 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-trifluorobutyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79839907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).