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

C11H12N6OS2 — CID 20939003

IUPAC2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3n[nH]c(C)n3)nc2s1
InChIInChI=1S/C11H12N6OS2/c1-3-8-16-17-9(18)4-7(13-11(17)20-8)5-19-10-12-6(2)14-15-10/h4H,3,5H2,1-2H3,(H,12,14,15)
InChIKeyAQFOEYCOUSQQKJ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.43
Rot. Bonds4

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

2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939003) has the molecular formula C11H12N6OS2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939003
Molecular FormulaC11H12N6OS2
Molecular Weight308.39 g/mol
Exact Mass308.05
IUPAC Name2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3n[nH]c(C)n3)nc2s1
InChIInChI=1S/C11H12N6OS2/c1-3-8-16-17-9(18)4-7(13-11(17)20-8)5-19-10-12-6(2)14-15-10/h4H,3,5H2,1-2H3,(H,12,14,15)
InChIKeyAQFOEYCOUSQQKJ-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 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939003) is 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3n[nH]c(C)n3)nc2s1.
What is the InChIKey of 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AQFOEYCOUSQQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS2/c1-3-8-16-17-9(18)4-7(13-11(17)20-8)5-19-10-12-6(2)14-15-10/h4H,3,5H2,1-2H3,(H,12,14,15).
What are the key properties of 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[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 2-ethyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).