N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C12H20F3N3S — CID 107816133

IUPACN-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H20F3N3S/c1-9(2)7-5-3-4-6-8-16-11-17-10(18-19-11)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyDREXMUBSNMUVCS-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.58
Rot. Bonds8

About N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107816133) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107816133
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC NameN-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H20F3N3S/c1-9(2)7-5-3-4-6-8-16-11-17-10(18-19-11)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyDREXMUBSNMUVCS-UHFFFAOYSA-N
XLogP4.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.58
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 N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107816133) is N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)CCCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is DREXMUBSNMUVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-9(2)7-5-3-4-6-8-16-11-17-10(18-19-11)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 295.37 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyloctyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107816133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).