N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H10F3N3S — CID 114448628

IUPACN-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCC(CC)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S/c1-3-5-6(4-2)13-8-15-14-7(16-8)9(10,11)12/h1,6H,4-5H2,2H3,(H,13,15)
InChIKeyCFINYFHUAXKPEU-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.77
Rot. Bonds4

About N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448628) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448628
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC NameN-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCC(CC)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S/c1-3-5-6(4-2)13-8-15-14-7(16-8)9(10,11)12/h1,6H,4-5H2,2H3,(H,13,15)
InChIKeyCFINYFHUAXKPEU-UHFFFAOYSA-N
XLogP2.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448628) is N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C#CCC(CC)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CFINYFHUAXKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-3-5-6(4-2)13-8-15-14-7(16-8)9(10,11)12/h1,6H,4-5H2,2H3,(H,13,15).
What are the key properties of N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 249.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).