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

C6H5N5S — CID 67417380

IUPAC3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole
SMILESC(=C/c1ncn[nH]1)\c1ncsn1
InChIInChI=1S/C6H5N5S/c1(5-7-3-9-10-5)2-6-8-4-12-11-6/h1-4H,(H,7,9,10)/b2-1+
InChIKeyBBLDSDWNHZEXOM-OWOJBTEDSA-N
MW179.21 g/mol
LogP0.83
Rot. Bonds2

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

3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole (PubChem CID 67417380) has the molecular formula C6H5N5S and a molecular weight of 179.21 g/mol. Its IUPAC name is 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole
PubChem CID67417380
Molecular FormulaC6H5N5S
Molecular Weight179.21 g/mol
Exact Mass179.03
IUPAC Name3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole
SMILESC(=C/c1ncn[nH]1)\c1ncsn1
InChIInChI=1S/C6H5N5S/c1(5-7-3-9-10-5)2-6-8-4-12-11-6/h1-4H,(H,7,9,10)/b2-1+
InChIKeyBBLDSDWNHZEXOM-OWOJBTEDSA-N
XLogP0.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole (CID 67417380) is 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole is C(=C/c1ncn[nH]1)\c1ncsn1.
What is the InChIKey of 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole?
The InChIKey is BBLDSDWNHZEXOM-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H5N5S/c1(5-7-3-9-10-5)2-6-8-4-12-11-6/h1-4H,(H,7,9,10)/b2-1+.
What are the key properties of 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole?
3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole has a molecular weight of 179.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1H-1,2,4-triazol-5-yl)ethenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 67417380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).