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

C5H8N4O2S — CID 12745669

IUPACmethyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate
SMILESCOC(=O)Nc1nc(SC)n[nH]1
InChIInChI=1S/C5H8N4O2S/c1-11-5(10)7-3-6-4(12-2)9-8-3/h1-2H3,(H2,6,7,8,9,10)
InChIKeyIJCSJGITKZNTKI-UHFFFAOYSA-N
MW188.21 g/mol
LogP0.70
Rot. Bonds2

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

methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate (PubChem CID 12745669) has the molecular formula C5H8N4O2S and a molecular weight of 188.21 g/mol. Its IUPAC name is methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate
PubChem CID12745669
Molecular FormulaC5H8N4O2S
Molecular Weight188.21 g/mol
Exact Mass188.04
IUPAC Namemethyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate
SMILESCOC(=O)Nc1nc(SC)n[nH]1
InChIInChI=1S/C5H8N4O2S/c1-11-5(10)7-3-6-4(12-2)9-8-3/h1-2H3,(H2,6,7,8,9,10)
InChIKeyIJCSJGITKZNTKI-UHFFFAOYSA-N
XLogP0.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate?
The IUPAC name of methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate (CID 12745669) is methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate.
What is the SMILES notation for methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate?
The canonical SMILES for methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate is COC(=O)Nc1nc(SC)n[nH]1.
What is the InChIKey of methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate?
The InChIKey is IJCSJGITKZNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2S/c1-11-5(10)7-3-6-4(12-2)9-8-3/h1-2H3,(H2,6,7,8,9,10).
What are the key properties of methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate?
methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate has a molecular weight of 188.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)carbamate is sourced from PubChem (CID 12745669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).