2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C11H12N6OS2 — CID 3158336

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3n[nH]c(N)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H12N6OS2/c1-4-5(2)20-9-7(4)8(18)13-6(14-9)3-19-11-15-10(12)16-17-11/h3H2,1-2H3,(H,13,14,18)(H3,12,15,16,17)
InChIKeyUZGCAXNUIGJKCK-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.59
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3158336) has the molecular formula C11H12N6OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3158336
Molecular FormulaC11H12N6OS2
Molecular Weight308.39 g/mol
Exact Mass308.05
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3n[nH]c(N)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H12N6OS2/c1-4-5(2)20-9-7(4)8(18)13-6(14-9)3-19-11-15-10(12)16-17-11/h3H2,1-2H3,(H,13,14,18)(H3,12,15,16,17)
InChIKeyUZGCAXNUIGJKCK-UHFFFAOYSA-N
XLogP1.59
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 3158336) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3n[nH]c(N)n3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UZGCAXNUIGJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS2/c1-4-5(2)20-9-7(4)8(18)13-6(14-9)3-19-11-15-10(12)16-17-11/h3H2,1-2H3,(H,13,14,18)(H3,12,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 308.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3158336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).