5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C15H20N4OS — CID 801272

IUPAC5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c(Cc2ccccc2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C15H20N4OS/c1-17-14(11-13-5-3-2-4-6-13)16-19(15(17)21)12-18-7-9-20-10-8-18/h2-6H,7-12H2,1H3
InChIKeyVHXVUUPGELMHRG-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.83
Rot. Bonds4

About 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 801272) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID801272
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c(Cc2ccccc2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C15H20N4OS/c1-17-14(11-13-5-3-2-4-6-13)16-19(15(17)21)12-18-7-9-20-10-8-18/h2-6H,7-12H2,1H3
InChIKeyVHXVUUPGELMHRG-UHFFFAOYSA-N
XLogP1.83
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-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

Related Compounds

4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 43063686
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
5-benzyl-4-phenyl-2-(1,4-thiazepan-4-ylmethyl)-1,2,4-triazole-3-thione
CID 55860198
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
5-benzyl-4-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 10815468
4-benzyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109137
5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 40830160
2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-4-phenyl-1,2,4-triazole-3-thione
CID 31131872
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 7911188

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 801272) is 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Cn1c(Cc2ccccc2)nn(CN2CCOCC2)c1=S.
What is the InChIKey of 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is VHXVUUPGELMHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-17-14(11-13-5-3-2-4-6-13)16-19(15(17)21)12-18-7-9-20-10-8-18/h2-6H,7-12H2,1H3.
What are the key properties of 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 304.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 801272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).