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

C8H8F3N3S — CID 114449783

IUPACN-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC#CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-2-3-4-5-12-7-14-13-6(15-7)8(9,10)11/h4-5H2,1H3,(H,12,14)
InChIKeyLYBMLGOLEAHZPC-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.38
Rot. Bonds3

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

N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449783) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449783
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC NameN-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC#CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-2-3-4-5-12-7-14-13-6(15-7)8(9,10)11/h4-5H2,1H3,(H,12,14)
InChIKeyLYBMLGOLEAHZPC-UHFFFAOYSA-N
XLogP2.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.38
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-ethyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 13229757
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-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 82105764
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
5-methyl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 65209492
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
N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 79098164

Frequently Asked Questions

What is the IUPAC name of N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449783) is N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC#CCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LYBMLGOLEAHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c1-2-3-4-5-12-7-14-13-6(15-7)8(9,10)11/h4-5H2,1H3,(H,12,14).
What are the key properties of N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 235.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).