4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole

C5H4N6S — CID 67418561

IUPAC4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
SMILESC(=Cc1ncn[nH]1)c1nnsn1
InChIInChI=1S/C5H4N6S/c1(4-6-3-7-8-4)2-5-9-11-12-10-5/h1-3H,(H,6,7,8)
InChIKeyAPJAVTLOSHEHAN-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.22
Rot. Bonds2

About 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole

4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole (PubChem CID 67418561) has the molecular formula C5H4N6S and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole.

Molecular Properties

Compound Name4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
PubChem CID67418561
Molecular FormulaC5H4N6S
Molecular Weight180.20 g/mol
Exact Mass180.02
IUPAC Name4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
SMILESC(=Cc1ncn[nH]1)c1nnsn1
InChIInChI=1S/C5H4N6S/c1(4-6-3-7-8-4)2-5-9-11-12-10-5/h1-3H,(H,6,7,8)
InChIKeyAPJAVTLOSHEHAN-UHFFFAOYSA-N
XLogP0.22
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The IUPAC name of 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole (CID 67418561) is 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole.
What is the SMILES notation for 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The canonical SMILES for 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole is C(=Cc1ncn[nH]1)c1nnsn1.
What is the InChIKey of 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The InChIKey is APJAVTLOSHEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N6S/c1(4-6-3-7-8-4)2-5-9-11-12-10-5/h1-3H,(H,6,7,8).
What are the key properties of 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole has a molecular weight of 180.20 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole is sourced from PubChem (CID 67418561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).