3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C6H7N3OS — CID 137216595

IUPAC3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC#CCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H7N3OS/c1-2-3-4-11-6-7-5(10)8-9-6/h4H2,1H3,(H2,7,8,9,10)
InChIKeyHQAVCEHMMXYHGR-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.21
Rot. Bonds2

About 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137216595) has the molecular formula C6H7N3OS and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137216595
Molecular FormulaC6H7N3OS
Molecular Weight169.21 g/mol
Exact Mass169.03
IUPAC Name3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC#CCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H7N3OS/c1-2-3-4-11-6-7-5(10)8-9-6/h4H2,1H3,(H2,7,8,9,10)
InChIKeyHQAVCEHMMXYHGR-UHFFFAOYSA-N
XLogP0.21
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137216595) is 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CC#CCSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HQAVCEHMMXYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS/c1-2-3-4-11-6-7-5(10)8-9-6/h4H2,1H3,(H2,7,8,9,10).
What are the key properties of 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 169.21 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137216595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).