N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C10H12N6O2S3 — CID 135436027

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nnc(C)c(=O)[nH]2)s1
InChIInChI=1S/C10H12N6O2S3/c1-3-19-10-16-15-9(21-10)11-6(17)4-20-8-12-7(18)5(2)13-14-8/h3-4H2,1-2H3,(H,11,15,17)(H,12,14,18)
InChIKeyBNOLWEQKJLAQGH-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.17
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135436027) has the molecular formula C10H12N6O2S3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135436027
Molecular FormulaC10H12N6O2S3
Molecular Weight344.45 g/mol
Exact Mass344.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nnc(C)c(=O)[nH]2)s1
InChIInChI=1S/C10H12N6O2S3/c1-3-19-10-16-15-9(21-10)11-6(17)4-20-8-12-7(18)5(2)13-14-8/h3-4H2,1-2H3,(H,11,15,17)(H,12,14,18)
InChIKeyBNOLWEQKJLAQGH-UHFFFAOYSA-N
XLogP1.17
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-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-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135436027) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-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-[(6-methyl-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-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nnc(C)c(=O)[nH]2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is BNOLWEQKJLAQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S3/c1-3-19-10-16-15-9(21-10)11-6(17)4-20-8-12-7(18)5(2)13-14-8/h3-4H2,1-2H3,(H,11,15,17)(H,12,14,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 344.45 g/mol, XLogP of 1.17, 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-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).