2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H27N5OS — CID 71896352

IUPAC2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(C)CCCOc2ccccc2)c1=S
InChIInChI=1S/C21H27N5OS/c1-3-14-25-20(18-10-12-22-13-11-18)23-26(21(25)28)17-24(2)15-7-16-27-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyYLHMJCACANCLGK-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.24
Rot. Bonds10

About 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 71896352) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID71896352
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(C)CCCOc2ccccc2)c1=S
InChIInChI=1S/C21H27N5OS/c1-3-14-25-20(18-10-12-22-13-11-18)23-26(21(25)28)17-24(2)15-7-16-27-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyYLHMJCACANCLGK-UHFFFAOYSA-N
XLogP4.24
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 71896352) is 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN(C)CCCOc2ccccc2)c1=S.
What is the InChIKey of 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is YLHMJCACANCLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-3-14-25-20(18-10-12-22-13-11-18)23-26(21(25)28)17-24(2)15-7-16-27-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3.
What are the key properties of 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 397.55 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 71896352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).