ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one

C14H18N4OS — CID 143301318

IUPACethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC=C/C=C(\C=C/C)c1cc(-c2nsc(=O)[nH]2)[nH]n1.CC
InChIInChI=1S/C12H12N4OS.C2H6/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11;1-2/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17);1-2H3/b6-4-,8-5+;
InChIKeyMZQKORKAFRFFDY-CSXGQTSLSA-N
MW290.39 g/mol
LogP3.39
Rot. Bonds4

About ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one

ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 143301318) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Nameethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
PubChem CID143301318
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Nameethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC=C/C=C(\C=C/C)c1cc(-c2nsc(=O)[nH]2)[nH]n1.CC
InChIInChI=1S/C12H12N4OS.C2H6/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11;1-2/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17);1-2H3/b6-4-,8-5+;
InChIKeyMZQKORKAFRFFDY-CSXGQTSLSA-N
XLogP3.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (CID 143301318) is ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one is C=C/C=C(\C=C/C)c1cc(-c2nsc(=O)[nH]2)[nH]n1.CC.
What is the InChIKey of ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is MZQKORKAFRFFDY-CSXGQTSLSA-N. The full InChI is InChI=1S/C12H12N4OS.C2H6/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11;1-2/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17);1-2H3/b6-4-,8-5+;.
What are the key properties of ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 290.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 143301318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).