3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H11N3O3S2 — CID 107786480

IUPAC3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCO)cs1
InChIInChI=1S/C12H11N3O3S2/c1-15-12(13-10(17)11(18)14-15)20-7-9-5-8(6-19-9)3-2-4-16/h5-6,16H,4,7H2,1H3,(H,14,18)
InChIKeyLMEMPSKUBYUNPE-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.17
Rot. Bonds3

About 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786480) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786480
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCO)cs1
InChIInChI=1S/C12H11N3O3S2/c1-15-12(13-10(17)11(18)14-15)20-7-9-5-8(6-19-9)3-2-4-16/h5-6,16H,4,7H2,1H3,(H,14,18)
InChIKeyLMEMPSKUBYUNPE-UHFFFAOYSA-N
XLogP0.17
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786480) is 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCO)cs1.
What is the InChIKey of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LMEMPSKUBYUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-15-12(13-10(17)11(18)14-15)20-7-9-5-8(6-19-9)3-2-4-16/h5-6,16H,4,7H2,1H3,(H,14,18).
What are the key properties of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 309.37 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).