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

C5H4N6S — CID 67418560

IUPAC4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
SMILESC(=C/c1ncn[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)/b2-1+
InChIKeyAPJAVTLOSHEHAN-OWOJBTEDSA-N
MW180.20 g/mol
LogP0.22
Rot. Bonds2

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

4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole (PubChem CID 67418560) has the molecular formula C5H4N6S and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole.

Molecular Properties

Compound Name4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
PubChem CID67418560
Molecular FormulaC5H4N6S
Molecular Weight180.20 g/mol
Exact Mass180.02
IUPAC Name4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole
SMILESC(=C/c1ncn[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)/b2-1+
InChIKeyAPJAVTLOSHEHAN-OWOJBTEDSA-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-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The IUPAC name of 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole (CID 67418560) is 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole.
What is the SMILES notation for 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The canonical SMILES for 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole is C(=C/c1ncn[nH]1)\c1nnsn1.
What is the InChIKey of 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
The InChIKey is APJAVTLOSHEHAN-OWOJBTEDSA-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)/b2-1+.
What are the key properties of 4-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole?
4-[(E)-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-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,3,5-thiatriazole is sourced from PubChem (CID 67418560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).