N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C9H10N6O2S3 — CID 135705973

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nncc(=O)[nH]2)s1
InChIInChI=1S/C9H10N6O2S3/c1-2-18-9-15-14-8(20-9)12-6(17)4-19-7-11-5(16)3-10-13-7/h3H,2,4H2,1H3,(H,11,13,16)(H,12,14,17)
InChIKeyVQTIXEWDLHJSRG-UHFFFAOYSA-N
MW330.42 g/mol
LogP0.86
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135705973) has the molecular formula C9H10N6O2S3 and a molecular weight of 330.42 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135705973
Molecular FormulaC9H10N6O2S3
Molecular Weight330.42 g/mol
Exact Mass330.00
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nncc(=O)[nH]2)s1
InChIInChI=1S/C9H10N6O2S3/c1-2-18-9-15-14-8(20-9)12-6(17)4-19-7-11-5(16)3-10-13-7/h3H,2,4H2,1H3,(H,11,13,16)(H,12,14,17)
InChIKeyVQTIXEWDLHJSRG-UHFFFAOYSA-N
XLogP0.86
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydrothiazol-2-ylthio)-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide
CID 5053625
2-((4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)acetamide
CID 16195664
N-[5-(propan-2-ylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6919150
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 351889
Cambridge id 6962708
CID 801760
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135436027
N-[5-(butylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4110502
N-[5-[2-(dimethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2481041
2-[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7191088
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-sulfanylacetamide
CID 88221735
N-[5-[(E)-amino(ethylidene)-lambda4-sulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163486091
2-[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl-dimethylazanium
CID 2481040

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135705973) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nncc(=O)[nH]2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is VQTIXEWDLHJSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S3/c1-2-18-9-15-14-8(20-9)12-6(17)4-19-7-11-5(16)3-10-13-7/h3H,2,4H2,1H3,(H,11,13,16)(H,12,14,17).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 330.42 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135705973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).