7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H12N6OS2 — CID 20938967

IUPAC7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1
InChIInChI=1S/C11H12N6OS2/c1-3-8-13-10(15-14-8)19-5-7-4-9(18)17-11(12-7)20-6(2)16-17/h4H,3,5H2,1-2H3,(H,13,14,15)
InChIKeySRMKTZHLIPEXRL-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.43
Rot. Bonds4

About 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938967) has the molecular formula C11H12N6OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938967
Molecular FormulaC11H12N6OS2
Molecular Weight308.39 g/mol
Exact Mass308.05
IUPAC Name7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1
InChIInChI=1S/C11H12N6OS2/c1-3-8-13-10(15-14-8)19-5-7-4-9(18)17-11(12-7)20-6(2)16-17/h4H,3,5H2,1-2H3,(H,13,14,15)
InChIKeySRMKTZHLIPEXRL-UHFFFAOYSA-N
XLogP1.43
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938967) is 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1.
What is the InChIKey of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SRMKTZHLIPEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS2/c1-3-8-13-10(15-14-8)19-5-7-4-9(18)17-11(12-7)20-6(2)16-17/h4H,3,5H2,1-2H3,(H,13,14,15).
What are the key properties of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 308.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).