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

C7H10F3N3S — CID 79040764

IUPAC3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-5-12-6(14-13-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyKEDZKCLCFAXHSI-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.60
Rot. Bonds4

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

3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (PubChem CID 79040764) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
PubChem CID79040764
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-5-12-6(14-13-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyKEDZKCLCFAXHSI-UHFFFAOYSA-N
XLogP2.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.60
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-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine (CID 79040764) is 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is Cc1nsc(NCCCC(F)(F)F)n1.
What is the InChIKey of 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KEDZKCLCFAXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-5-12-6(14-13-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine?
3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 225.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 79040764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).