5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

C20H24N4OS2 — CID 25350983

IUPAC5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(Cc2cccs2)C[C@@H]2CCCO2)c(=S)n1-c1ccccc1
InChIInChI=1S/C20H24N4OS2/c1-16-21-23(20(26)24(16)17-7-3-2-4-8-17)15-22(13-18-9-5-11-25-18)14-19-10-6-12-27-19/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3/t18-/m0/s1
InChIKeyKVIHWAXPOGCCAY-SFHVURJKSA-N
MW400.57 g/mol
LogP4.41
Rot. Bonds7

About 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 25350983) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID25350983
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(Cc2cccs2)C[C@@H]2CCCO2)c(=S)n1-c1ccccc1
InChIInChI=1S/C20H24N4OS2/c1-16-21-23(20(26)24(16)17-7-3-2-4-8-17)15-22(13-18-9-5-11-25-18)14-19-10-6-12-27-19/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3/t18-/m0/s1
InChIKeyKVIHWAXPOGCCAY-SFHVURJKSA-N
XLogP4.41
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-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

Related Compounds

5-methyl-2-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17467825
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 78807506
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
1-[(2S)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)-N-(thiophen-2-ylmethyl)methanamine
CID 95904603
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 94541380
N-[[(2R)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 97231150
2-[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 8926032
8-methyl-3-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 26012278
[3-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]oxetan-3-yl]methanol
CID 111976537
2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
CID 17415919
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 47034356
1,3-dimethyl-6-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]pyrimidine-2,4-dione
CID 40881767

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 25350983) is 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is Cc1nn(CN(Cc2cccs2)C[C@@H]2CCCO2)c(=S)n1-c1ccccc1.
What is the InChIKey of 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is KVIHWAXPOGCCAY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-16-21-23(20(26)24(16)17-7-3-2-4-8-17)15-22(13-18-9-5-11-25-18)14-19-10-6-12-27-19/h2-4,6-8,10,12,18H,5,9,11,13-15H2,1H3/t18-/m0/s1.
What are the key properties of 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 400.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25350983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).