3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C8H8ClN5OS2 — CID 71970386

IUPAC3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2nnsc2Cl)n[nH]c1=O
InChIInChI=1S/C8H8ClN5OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2H,1,3-4H2,(H,11,15)
InChIKeyRLJYZHCKDSHWSJ-UHFFFAOYSA-N
MW289.77 g/mol
LogP1.55
Rot. Bonds5

About 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 71970386) has the molecular formula C8H8ClN5OS2 and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID71970386
Molecular FormulaC8H8ClN5OS2
Molecular Weight289.77 g/mol
Exact Mass288.99
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2nnsc2Cl)n[nH]c1=O
InChIInChI=1S/C8H8ClN5OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2H,1,3-4H2,(H,11,15)
InChIKeyRLJYZHCKDSHWSJ-UHFFFAOYSA-N
XLogP1.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 110005550
3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 67646285
3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970392
3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883484
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970395
N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 146127121
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 142335812
4-cyclopropyl-3-[(5-hydrazinylthiadiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62883136
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
4-cyclopropyl-3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62883131

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 71970386) is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(SCc2nnsc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is RLJYZHCKDSHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5OS2/c1-2-3-14-7(15)11-12-8(14)16-4-5-6(9)17-13-10-5/h2H,1,3-4H2,(H,11,15).
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 289.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71970386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).