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

C11H15N5OS — CID 80651573

IUPAC3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O
InChIInChI=1S/C11H15N5OS/c1-3-16-10(17)14-15-11(16)18-9-7(2)4-8(5-12)6-13-9/h4,6H,3,5,12H2,1-2H3,(H,14,17)
InChIKeyOJGXGRMSDIDJBQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.90
Rot. Bonds4

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

3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 80651573) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID80651573
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O
InChIInChI=1S/C11H15N5OS/c1-3-16-10(17)14-15-11(16)18-9-7(2)4-8(5-12)6-13-9/h4,6H,3,5,12H2,1-2H3,(H,14,17)
InChIKeyOJGXGRMSDIDJBQ-UHFFFAOYSA-N
XLogP0.90
TPSA89.59 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 ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 80651573) is 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O.
What is the InChIKey of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is OJGXGRMSDIDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-3-16-10(17)14-15-11(16)18-9-7(2)4-8(5-12)6-13-9/h4,6H,3,5,12H2,1-2H3,(H,14,17).
What are the key properties of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80651573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).