2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C9H11N7O2S3 — CID 6492850

IUPAC2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1nnc(SCC(N)=O)s1
InChIInChI=1S/C9H11N7O2S3/c1-16-4-11-14-8(16)19-3-6(18)12-7-13-15-9(21-7)20-2-5(10)17/h4H,2-3H2,1H3,(H2,10,17)(H,12,13,18)
InChIKeyFOJRVWUUEWSSAW-UHFFFAOYSA-N
MW345.44 g/mol
LogP-0.03
Rot. Bonds7

About 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6492850) has the molecular formula C9H11N7O2S3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID6492850
Molecular FormulaC9H11N7O2S3
Molecular Weight345.44 g/mol
Exact Mass345.01
IUPAC Name2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1nnc(SCC(N)=O)s1
InChIInChI=1S/C9H11N7O2S3/c1-16-4-11-14-8(16)19-3-6(18)12-7-13-15-9(21-7)20-2-5(10)17/h4H,2-3H2,1H3,(H2,10,17)(H,12,13,18)
InChIKeyFOJRVWUUEWSSAW-UHFFFAOYSA-N
XLogP-0.03
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6492850) is 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1nnc(SCC(N)=O)s1.
What is the InChIKey of 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FOJRVWUUEWSSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2S3/c1-16-4-11-14-8(16)19-3-6(18)12-7-13-15-9(21-7)20-2-5(10)17/h4H,2-3H2,1H3,(H2,10,17)(H,12,13,18).
What are the key properties of 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 345.44 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).