4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione

C23H27ClN4O2S2 — CID 25360914

IUPAC4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27ClN4O2S2/c1-3-13-26(21-12-14-32(29,30)15-21)16-27-23(31)28(20-10-8-19(24)9-11-20)22(25-27)18-6-4-17(2)5-7-18/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1
InChIKeyNQMVKOHHZSMQBK-NRFANRHFSA-N
MW491.08 g/mol
LogP4.89
Rot. Bonds7

About 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione

4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 25360914) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID25360914
Molecular FormulaC23H27ClN4O2S2
Molecular Weight491.08 g/mol
Exact Mass490.13
IUPAC Name4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27ClN4O2S2/c1-3-13-26(21-12-14-32(29,30)15-21)16-27-23(31)28(20-10-8-19(24)9-11-20)22(25-27)18-6-4-17(2)5-7-18/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1
InChIKeyNQMVKOHHZSMQBK-NRFANRHFSA-N
XLogP4.89
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-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

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
CID 26016691
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
CID 25355543
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione (CID 25360914) is 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione is CCCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is NQMVKOHHZSMQBK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c1-3-13-26(21-12-14-32(29,30)15-21)16-27-23(31)28(20-10-8-19(24)9-11-20)22(25-27)18-6-4-17(2)5-7-18/h4-11,21H,3,12-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione?
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 491.08 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25360914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).