3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C11H11N5OS2 — CID 63330332

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cnnc1CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C11H11N5OS2/c1-15-6-12-14-8(15)2-4-16-10(17)9-7(3-5-19-9)13-11(16)18/h3,5-6H,2,4H2,1H3,(H,13,18)
InChIKeyZFSZZSZQHZRBOT-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.49
Rot. Bonds3

About 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 63330332) has the molecular formula C11H11N5OS2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID63330332
Molecular FormulaC11H11N5OS2
Molecular Weight293.38 g/mol
Exact Mass293.04
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cnnc1CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C11H11N5OS2/c1-15-6-12-14-8(15)2-4-16-10(17)9-7(3-5-19-9)13-11(16)18/h3,5-6H,2,4H2,1H3,(H,13,18)
InChIKeyZFSZZSZQHZRBOT-UHFFFAOYSA-N
XLogP1.49
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 63330332) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cn1cnnc1CCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZFSZZSZQHZRBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS2/c1-15-6-12-14-8(15)2-4-16-10(17)9-7(3-5-19-9)13-11(16)18/h3,5-6H,2,4H2,1H3,(H,13,18).
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 293.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 63330332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).