N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine

C7H6Cl3N3S — CID 130683209

IUPACN-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC#CCNc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C7H6Cl3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h4H2,1H3,(H,11,12,13)
InChIKeyPJEKDTWOQWDUCS-UHFFFAOYSA-N
MW270.57 g/mol
LogP2.80
Rot. Bonds2

About N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine

N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 130683209) has the molecular formula C7H6Cl3N3S and a molecular weight of 270.57 g/mol. Its IUPAC name is N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID130683209
Molecular FormulaC7H6Cl3N3S
Molecular Weight270.57 g/mol
Exact Mass268.93
IUPAC NameN-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC#CCNc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C7H6Cl3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h4H2,1H3,(H,11,12,13)
InChIKeyPJEKDTWOQWDUCS-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine (CID 130683209) is N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine is CC#CCNc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PJEKDTWOQWDUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3N3S/c1-2-3-4-11-6-12-5(13-14-6)7(8,9)10/h4H2,1H3,(H,11,12,13).
What are the key properties of N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine?
N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 270.57 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3-(trichloromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 130683209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).