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

C11H13N7OS2 — CID 20938986

IUPAC7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C11H13N7OS2/c1-5(2)8-17-18-7(19)3-6(13-11(18)21-8)4-20-10-14-9(12)15-16-10/h3,5H,4H2,1-2H3,(H3,12,14,15,16)
InChIKeyKONSDIIBQULRAY-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.27
Rot. Bonds4

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

7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938986) has the molecular formula C11H13N7OS2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938986
Molecular FormulaC11H13N7OS2
Molecular Weight323.41 g/mol
Exact Mass323.06
IUPAC Name7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)c1nn2c(=O)cc(CSc3n[nH]c(N)n3)nc2s1
InChIInChI=1S/C11H13N7OS2/c1-5(2)8-17-18-7(19)3-6(13-11(18)21-8)4-20-10-14-9(12)15-16-10/h3,5H,4H2,1-2H3,(H3,12,14,15,16)
InChIKeyKONSDIIBQULRAY-UHFFFAOYSA-N
XLogP1.27
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.27
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-propan-2-yl-[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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938986) is 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[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-propan-2-yl-[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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)c1nn2c(=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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KONSDIIBQULRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7OS2/c1-5(2)8-17-18-7(19)3-6(13-11(18)21-8)4-20-10-14-9(12)15-16-10/h3,5H,4H2,1-2H3,(H3,12,14,15,16).
What are the key properties of 7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 323.41 g/mol, XLogP of 1.27, 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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).