2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine

C13H19N5OS — CID 80640118

IUPAC2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1cnc(Sc2nncn2C)c(C)c1
InChIInChI=1S/C13H19N5OS/c1-10-6-11(7-14-4-5-19-3)8-15-12(10)20-13-17-16-9-18(13)2/h6,8-9,14H,4-5,7H2,1-3H3
InChIKeyYDSPMBLEPNEGDK-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.41
Rot. Bonds7

About 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine

2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine (PubChem CID 80640118) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine
PubChem CID80640118
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine
SMILESCOCCNCc1cnc(Sc2nncn2C)c(C)c1
InChIInChI=1S/C13H19N5OS/c1-10-6-11(7-14-4-5-19-3)8-15-12(10)20-13-17-16-9-18(13)2/h6,8-9,14H,4-5,7H2,1-3H3
InChIKeyYDSPMBLEPNEGDK-UHFFFAOYSA-N
XLogP1.41
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine (CID 80640118) is 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine is COCCNCc1cnc(Sc2nncn2C)c(C)c1.
What is the InChIKey of 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is YDSPMBLEPNEGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-10-6-11(7-14-4-5-19-3)8-15-12(10)20-13-17-16-9-18(13)2/h6,8-9,14H,4-5,7H2,1-3H3.
What are the key properties of 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine?
2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 293.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 80640118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).