3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one

C14H16N4OS — CID 143301138

IUPAC3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC/C=C\C(=C/C=C/CC)c1cc(-c2nsc(=O)[nH]2)[nH]n1
InChIInChI=1S/C14H16N4OS/c1-3-5-6-8-10(7-4-2)11-9-12(17-16-11)13-15-14(19)20-18-13/h4-9H,3H2,1-2H3,(H,16,17)(H,15,18,19)/b6-5+,7-4-,10-8+
InChIKeyYOWXMBXQLPRYSX-VBIDDDQESA-N
MW288.38 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one

3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 143301138) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
PubChem CID143301138
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one
SMILESC/C=C\C(=C/C=C/CC)c1cc(-c2nsc(=O)[nH]2)[nH]n1
InChIInChI=1S/C14H16N4OS/c1-3-5-6-8-10(7-4-2)11-9-12(17-16-11)13-15-14(19)20-18-13/h4-9H,3H2,1-2H3,(H,16,17)(H,15,18,19)/b6-5+,7-4-,10-8+
InChIKeyYOWXMBXQLPRYSX-VBIDDDQESA-N
XLogP3.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.15
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 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one (CID 143301138) is 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one is C/C=C\C(=C/C=C/CC)c1cc(-c2nsc(=O)[nH]2)[nH]n1.
What is the InChIKey of 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is YOWXMBXQLPRYSX-VBIDDDQESA-N. The full InChI is InChI=1S/C14H16N4OS/c1-3-5-6-8-10(7-4-2)11-9-12(17-16-11)13-15-14(19)20-18-13/h4-9H,3H2,1-2H3,(H,16,17)(H,15,18,19)/b6-5+,7-4-,10-8+.
What are the key properties of 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one?
3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 288.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]-1H-pyrazol-5-yl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 143301138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).