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

C10H11N7OS2 — CID 20939006

IUPAC7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C10H11N7OS2/c1-2-6-16-17-7(18)3-5(12-10(17)20-6)4-19-9-13-8(11)14-15-9/h3H,2,4H2,1H3,(H3,11,13,14,15)
InChIKeyWKSPSSLADRNYGB-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.71
Rot. Bonds4

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

7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939006) has the molecular formula C10H11N7OS2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939006
Molecular FormulaC10H11N7OS2
Molecular Weight309.38 g/mol
Exact Mass309.05
IUPAC Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C10H11N7OS2/c1-2-6-16-17-7(18)3-5(12-10(17)20-6)4-19-9-13-8(11)14-15-9/h3H,2,4H2,1H3,(H3,11,13,14,15)
InChIKeyWKSPSSLADRNYGB-UHFFFAOYSA-N
XLogP0.71
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939006) is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1.
What is the InChIKey of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WKSPSSLADRNYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7OS2/c1-2-6-16-17-7(18)3-5(12-10(17)20-6)4-19-9-13-8(11)14-15-9/h3H,2,4H2,1H3,(H3,11,13,14,15).
What are the key properties of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 309.38 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).