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

C12H12N4OS — CID 143301319

IUPAC3-[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
InChIInChI=1S/C12H12N4OS/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17)/b6-4-,8-5+
InChIKeyJTIADBRAFLGODN-QXMOYCCXSA-N
MW260.32 g/mol
LogP2.37
Rot. Bonds4

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

3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 143301319) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 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 Name3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
PubChem CID143301319
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name3-[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
InChIInChI=1S/C12H12N4OS/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17)/b6-4-,8-5+
InChIKeyJTIADBRAFLGODN-QXMOYCCXSA-N
XLogP2.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 143301116
CID 143301116
CID 143301138
CID 143301138
CID 143301318
CID 143301318
CID 143301426
CID 143301426
CID 143301434
CID 143301434

Frequently Asked Questions

What is the IUPAC name of 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 3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (CID 143301319) is 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 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 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.
What is the InChIKey of 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 JTIADBRAFLGODN-QXMOYCCXSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-3-5-8(6-4-2)9-7-10(15-14-9)11-13-12(17)18-16-11/h3-7H,1H2,2H3,(H,14,15)(H,13,16,17)/b6-4-,8-5+.
What are the key properties of 3-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
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 260.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143301319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).