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

C10H10N6OS2 — CID 7631076

IUPAC2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C10H10N6OS2/c1-2-7-15-16-8(17)3-6(13-10(16)19-7)4-18-9-11-5-12-14-9/h3,5H,2,4H2,1H3,(H,11,12,14)
InChIKeySGNKDUOUIMUQGG-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.12
Rot. Bonds4

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

2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7631076) has the molecular formula C10H10N6OS2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID7631076
Molecular FormulaC10H10N6OS2
Molecular Weight294.37 g/mol
Exact Mass294.04
IUPAC Name2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C10H10N6OS2/c1-2-7-15-16-8(17)3-6(13-10(16)19-7)4-18-9-11-5-12-14-9/h3,5H,2,4H2,1H3,(H,11,12,14)
InChIKeySGNKDUOUIMUQGG-UHFFFAOYSA-N
XLogP1.12
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 7631076) is 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1.
What is the InChIKey of 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SGNKDUOUIMUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6OS2/c1-2-7-15-16-8(17)3-6(13-10(16)19-7)4-18-9-11-5-12-14-9/h3,5H,2,4H2,1H3,(H,11,12,14).
What are the key properties of 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 294.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7631076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).