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

C5H5N3OS — CID 137216293

IUPAC3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H5N3OS/c1-2-3-10-5-6-4(9)7-8-5/h1H,3H2,(H2,6,7,8,9)
InChIKeyLMDWRTVINKDGMO-UHFFFAOYSA-N
MW155.18 g/mol
LogP-0.18
Rot. Bonds2

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

3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137216293) has the molecular formula C5H5N3OS and a molecular weight of 155.18 g/mol. Its IUPAC name is 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137216293
Molecular FormulaC5H5N3OS
Molecular Weight155.18 g/mol
Exact Mass155.02
IUPAC Name3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESC#CCSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C5H5N3OS/c1-2-3-10-5-6-4(9)7-8-5/h1H,3H2,(H2,6,7,8,9)
InChIKeyLMDWRTVINKDGMO-UHFFFAOYSA-N
XLogP-0.18
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 5-0.18
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-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137216293) is 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is C#CCSc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LMDWRTVINKDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3OS/c1-2-3-10-5-6-4(9)7-8-5/h1H,3H2,(H2,6,7,8,9).
What are the key properties of 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 155.18 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137216293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).