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

C5H8N4OS — CID 1248169

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C5H8N4OS/c1-3(10)6-4-7-5(11-2)9-8-4/h1-2H3,(H2,6,7,8,9,10)
InChIKeyYGYHRNJXXKFSRT-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.49
Rot. Bonds2

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

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 1248169) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID1248169
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C5H8N4OS/c1-3(10)6-4-7-5(11-2)9-8-4/h1-2H3,(H2,6,7,8,9,10)
InChIKeyYGYHRNJXXKFSRT-UHFFFAOYSA-N
XLogP0.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (CID 1248169) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is CSc1n[nH]c(NC(C)=O)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is YGYHRNJXXKFSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c1-3(10)6-4-7-5(11-2)9-8-4/h1-2H3,(H2,6,7,8,9,10).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 172.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 1248169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).