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

C8H8F3N3S — CID 104924509

IUPACN-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-2-3-4-5-12-7-14-13-6(15-7)8(9,10)11/h1H,3-5H2,(H,12,14)
InChIKeyNYNREGJSXHZQKY-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.38
Rot. Bonds4

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

N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104924509) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104924509
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC NameN-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-2-3-4-5-12-7-14-13-6(15-7)8(9,10)11/h1H,3-5H2,(H,12,14)
InChIKeyNYNREGJSXHZQKY-UHFFFAOYSA-N
XLogP2.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104924509) is N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C#CCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NYNREGJSXHZQKY-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/h1H,3-5H2,(H,12,14).
What are the key properties of N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 235.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104924509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).