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

C9H10F3N3S — CID 104924785

IUPACN-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S/c1-2-3-4-5-6-13-8-15-14-7(16-8)9(10,11)12/h1H,3-6H2,(H,13,15)
InChIKeyLKYIDMRTTIZYFM-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.77
Rot. Bonds5

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

N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104924785) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104924785
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC NameN-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N3S/c1-2-3-4-5-6-13-8-15-14-7(16-8)9(10,11)12/h1H,3-6H2,(H,13,15)
InChIKeyLKYIDMRTTIZYFM-UHFFFAOYSA-N
XLogP2.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 20567422
N-hexyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21544995
N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545013
N-butyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545056
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 59230097
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
5-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-thiadiazol-2-amine
CID 65209670
5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine
CID 79040377
5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
CID 103580488
N-(2-prop-2-ynylsulfanylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924414
N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924509
N-octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106026577

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104924785) is N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C#CCCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LKYIDMRTTIZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-2-3-4-5-6-13-8-15-14-7(16-8)9(10,11)12/h1H,3-6H2,(H,13,15).
What are the key properties of N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 249.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104924785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).