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

C10H10N6OS2 — CID 20938966

IUPAC2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1
InChIInChI=1S/C10H10N6OS2/c1-5-11-9(14-13-5)18-4-7-3-8(17)16-10(12-7)19-6(2)15-16/h3H,4H2,1-2H3,(H,11,13,14)
InChIKeyOSSBCTIMUFDXRU-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.18
Rot. Bonds3

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

2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938966) has the molecular formula C10H10N6OS2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-methyl-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-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938966
Molecular FormulaC10H10N6OS2
Molecular Weight294.37 g/mol
Exact Mass294.04
IUPAC Name2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1
InChIInChI=1S/C10H10N6OS2/c1-5-11-9(14-13-5)18-4-7-3-8(17)16-10(12-7)19-6(2)15-16/h3H,4H2,1-2H3,(H,11,13,14)
InChIKeyOSSBCTIMUFDXRU-UHFFFAOYSA-N
XLogP1.18
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938966) is 2-methyl-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-methyl-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-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc(SCc2cc(=O)n3nc(C)sc3n2)n[nH]1.
What is the InChIKey of 2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OSSBCTIMUFDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6OS2/c1-5-11-9(14-13-5)18-4-7-3-8(17)16-10(12-7)19-6(2)15-16/h3H,4H2,1-2H3,(H,11,13,14).
What are the key properties of 2-methyl-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-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 294.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 20938966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).