4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C10H13N5OS — CID 79239238

IUPAC4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNc1cccc(CSc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13N5OS/c1-11-8-5-3-4-7(12-8)6-17-10-14-13-9(16)15(10)2/h3-5H,6H2,1-2H3,(H,11,12)(H,13,16)
InChIKeyAUZJVMCQZIGEMB-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.84
Rot. Bonds4

About 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 79239238) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID79239238
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNc1cccc(CSc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13N5OS/c1-11-8-5-3-4-7(12-8)6-17-10-14-13-9(16)15(10)2/h3-5H,6H2,1-2H3,(H,11,12)(H,13,16)
InChIKeyAUZJVMCQZIGEMB-UHFFFAOYSA-N
XLogP0.84
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 79239238) is 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CNc1cccc(CSc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AUZJVMCQZIGEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-11-8-5-3-4-7(12-8)6-17-10-14-13-9(16)15(10)2/h3-5H,6H2,1-2H3,(H,11,12)(H,13,16).
What are the key properties of 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 251.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79239238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).