7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H10N6OS — CID 66284174

IUPAC7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Sc2ccncc2N)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H10N6OS/c1-6-14-10(4-9-15-16-11(18)17(6)9)19-8-2-3-13-5-7(8)12/h2-5H,12H2,1H3,(H,16,18)
InChIKeyVHDUSQYBMQBVHT-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.85
Rot. Bonds2

About 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284174) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284174
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Sc2ccncc2N)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H10N6OS/c1-6-14-10(4-9-15-16-11(18)17(6)9)19-8-2-3-13-5-7(8)12/h2-5H,12H2,1H3,(H,16,18)
InChIKeyVHDUSQYBMQBVHT-UHFFFAOYSA-N
XLogP0.85
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284174) is 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(Sc2ccncc2N)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VHDUSQYBMQBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c1-6-14-10(4-9-15-16-11(18)17(6)9)19-8-2-3-13-5-7(8)12/h2-5H,12H2,1H3,(H,16,18).
What are the key properties of 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 274.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-4-pyridinyl)sulfanyl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).