5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione

C19H24N4O2S2 — CID 84959811

IUPAC5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C2CCS(=O)(=O)C2)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C19H24N4O2S2/c1-21-18(17-9-12-27(24,25)13-17)20-23(19(21)26)14-22-10-7-16(8-11-22)15-5-3-2-4-6-15/h2-7,17H,8-14H2,1H3
InChIKeyRUHPGVDCUBCLAU-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.60
Rot. Bonds4

About 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 84959811) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID84959811
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C2CCS(=O)(=O)C2)nn(CN2CC=C(c3ccccc3)CC2)c1=S
InChIInChI=1S/C19H24N4O2S2/c1-21-18(17-9-12-27(24,25)13-17)20-23(19(21)26)14-22-10-7-16(8-11-22)15-5-3-2-4-6-15/h2-7,17H,8-14H2,1H3
InChIKeyRUHPGVDCUBCLAU-UHFFFAOYSA-N
XLogP2.60
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-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-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 26003743
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9236108
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17440940
ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281976
1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55681088
5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184299
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236175
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
CID 30743062
3-[4-(2-methylpropyl)-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9236074
4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexan-1-one
CID 15101112

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 84959811) is 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(C2CCS(=O)(=O)C2)nn(CN2CC=C(c3ccccc3)CC2)c1=S.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is RUHPGVDCUBCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-21-18(17-9-12-27(24,25)13-17)20-23(19(21)26)14-22-10-7-16(8-11-22)15-5-3-2-4-6-15/h2-7,17H,8-14H2,1H3.
What are the key properties of 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 404.56 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 84959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).