3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial

C6H7N3OS2 — CID 54472324

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
SMILESCn1cnnc1SCC(=O)C=S
InChIInChI=1S/C6H7N3OS2/c1-9-4-7-8-6(9)12-3-5(10)2-11/h2,4H,3H2,1H3
InChIKeyVXMOMNBMGXYNHW-UHFFFAOYSA-N
MW201.28 g/mol
LogP0.48
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial (PubChem CID 54472324) has the molecular formula C6H7N3OS2 and a molecular weight of 201.28 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
PubChem CID54472324
Molecular FormulaC6H7N3OS2
Molecular Weight201.28 g/mol
Exact Mass201.00
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
SMILESCn1cnnc1SCC(=O)C=S
InChIInChI=1S/C6H7N3OS2/c1-9-4-7-8-6(9)12-3-5(10)2-11/h2,4H,3H2,1H3
InChIKeyVXMOMNBMGXYNHW-UHFFFAOYSA-N
XLogP0.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial (CID 54472324) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial is Cn1cnnc1SCC(=O)C=S.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial?
The InChIKey is VXMOMNBMGXYNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS2/c1-9-4-7-8-6(9)12-3-5(10)2-11/h2,4H,3H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial has a molecular weight of 201.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial is sourced from PubChem (CID 54472324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).