2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H24N6OS — CID 2119438

IUPAC2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCN(Cc1ccncc1)Cn1nc(-c2ccncc2)n(CCOC)c1=S
InChIInChI=1S/C19H24N6OS/c1-3-23(14-16-4-8-20-9-5-16)15-25-19(27)24(12-13-26-2)18(22-25)17-6-10-21-11-7-17/h4-11H,3,12-15H2,1-2H3
InChIKeyYUNBXSCHFONGHA-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.00
Rot. Bonds9

About 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 2119438) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID2119438
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCN(Cc1ccncc1)Cn1nc(-c2ccncc2)n(CCOC)c1=S
InChIInChI=1S/C19H24N6OS/c1-3-23(14-16-4-8-20-9-5-16)15-25-19(27)24(12-13-26-2)18(22-25)17-6-10-21-11-7-17/h4-11H,3,12-15H2,1-2H3
InChIKeyYUNBXSCHFONGHA-UHFFFAOYSA-N
XLogP3.00
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 2119438) is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCN(Cc1ccncc1)Cn1nc(-c2ccncc2)n(CCOC)c1=S.
What is the InChIKey of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is YUNBXSCHFONGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-3-23(14-16-4-8-20-9-5-16)15-25-19(27)24(12-13-26-2)18(22-25)17-6-10-21-11-7-17/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2119438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).