3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C5H9N3OS — CID 135988205

IUPAC3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Sc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3OS/c1-3(2)10-5-6-4(9)7-8-5/h3H,1-2H3,(H2,6,7,8,9)
InChIKeyHIMRAOOMAFSYKS-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.60
Rot. Bonds2

About 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135988205) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135988205
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Sc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H9N3OS/c1-3(2)10-5-6-4(9)7-8-5/h3H,1-2H3,(H2,6,7,8,9)
InChIKeyHIMRAOOMAFSYKS-UHFFFAOYSA-N
XLogP0.60
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 135988205) is 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CC(C)Sc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HIMRAOOMAFSYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-3(2)10-5-6-4(9)7-8-5/h3H,1-2H3,(H2,6,7,8,9).
What are the key properties of 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 159.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135988205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).