2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

C17H21N5OS — CID 86930885

IUPAC2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1noc(C)c1CN(C)Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C17H21N5OS/c1-12-15(13(2)23-19-12)10-20(3)11-22-17(24)21(4)16(18-22)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
InChIKeyJLEZXUUWDBIEMU-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.31
Rot. Bonds5

About 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 86930885) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID86930885
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1noc(C)c1CN(C)Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C17H21N5OS/c1-12-15(13(2)23-19-12)10-20(3)11-22-17(24)21(4)16(18-22)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
InChIKeyJLEZXUUWDBIEMU-UHFFFAOYSA-N
XLogP3.31
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-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-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 86930885) is 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is Cc1noc(C)c1CN(C)Cn1nc(-c2ccccc2)n(C)c1=S.
What is the InChIKey of 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is JLEZXUUWDBIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-15(13(2)23-19-12)10-20(3)11-22-17(24)21(4)16(18-22)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 343.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 86930885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).