4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

C11H15N5OS — CID 80651151

IUPAC4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNCc1cnc(Sc2n[nH]c(=O)n2C)c(C)c1
InChIInChI=1S/C11H15N5OS/c1-7-4-8(5-12-2)6-13-9(7)18-11-15-14-10(17)16(11)3/h4,6,12H,5H2,1-3H3,(H,14,17)
InChIKeyMZWWFXBHHKIZMB-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.68
Rot. Bonds4

About 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 80651151) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID80651151
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNCc1cnc(Sc2n[nH]c(=O)n2C)c(C)c1
InChIInChI=1S/C11H15N5OS/c1-7-4-8(5-12-2)6-13-9(7)18-11-15-14-10(17)16(11)3/h4,6,12H,5H2,1-3H3,(H,14,17)
InChIKeyMZWWFXBHHKIZMB-UHFFFAOYSA-N
XLogP0.68
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 80651151) is 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is CNCc1cnc(Sc2n[nH]c(=O)n2C)c(C)c1.
What is the InChIKey of 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MZWWFXBHHKIZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-7-4-8(5-12-2)6-13-9(7)18-11-15-14-10(17)16(11)3/h4,6,12H,5H2,1-3H3,(H,14,17).
What are the key properties of 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80651151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).