N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide

C5H8N4OS2 — CID 88909743

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide
SMILESCSc1n[nH]c(NC(=O)CS)n1
InChIInChI=1S/C5H8N4OS2/c1-12-5-7-4(8-9-5)6-3(10)2-11/h11H,2H2,1H3,(H2,6,7,8,9,10)
InChIKeyKWBDKDWVVSTXHX-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.39
Rot. Bonds3

About N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide (PubChem CID 88909743) has the molecular formula C5H8N4OS2 and a molecular weight of 204.28 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide
PubChem CID88909743
Molecular FormulaC5H8N4OS2
Molecular Weight204.28 g/mol
Exact Mass204.01
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide
SMILESCSc1n[nH]c(NC(=O)CS)n1
InChIInChI=1S/C5H8N4OS2/c1-12-5-7-4(8-9-5)6-3(10)2-11/h11H,2H2,1H3,(H2,6,7,8,9,10)
InChIKeyKWBDKDWVVSTXHX-UHFFFAOYSA-N
XLogP0.39
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide (CID 88909743) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide is CSc1n[nH]c(NC(=O)CS)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide?
The InChIKey is KWBDKDWVVSTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS2/c1-12-5-7-4(8-9-5)6-3(10)2-11/h11H,2H2,1H3,(H2,6,7,8,9,10).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide has a molecular weight of 204.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2-sulfanylacetamide is sourced from PubChem (CID 88909743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).