3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C6H11N3OS — CID 137046124

IUPAC3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)Sc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3OS/c1-6(2,3)11-5-7-4(10)8-9-5/h1-3H3,(H2,7,8,9,10)
InChIKeyNKAHVJQRAHWNQS-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.99
Rot. Bonds1

About 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137046124) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137046124
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)Sc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H11N3OS/c1-6(2,3)11-5-7-4(10)8-9-5/h1-3H3,(H2,7,8,9,10)
InChIKeyNKAHVJQRAHWNQS-UHFFFAOYSA-N
XLogP0.99
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137046124) is 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)Sc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NKAHVJQRAHWNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-6(2,3)11-5-7-4(10)8-9-5/h1-3H3,(H2,7,8,9,10).
What are the key properties of 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 173.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137046124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).