5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione

C23H27ClN4O2S2 — CID 25355543

IUPAC5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccccc2Cl)n(-c2cc(C)ccc2C)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27ClN4O2S2/c1-4-26(18-11-12-32(29,30)14-18)15-27-23(31)28(21-13-16(2)9-10-17(21)3)22(25-27)19-7-5-6-8-20(19)24/h5-10,13,18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUUWKILGGOVWLEI-GOSISDBHSA-N
MW491.08 g/mol
LogP4.81
Rot. Bonds6

About 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione

5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione (PubChem CID 25355543) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
PubChem CID25355543
Molecular FormulaC23H27ClN4O2S2
Molecular Weight491.08 g/mol
Exact Mass490.13
IUPAC Name5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccccc2Cl)n(-c2cc(C)ccc2C)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H27ClN4O2S2/c1-4-26(18-11-12-32(29,30)14-18)15-27-23(31)28(21-13-16(2)9-10-17(21)3)22(25-27)19-7-5-6-8-20(19)24/h5-10,13,18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyUUWKILGGOVWLEI-GOSISDBHSA-N
XLogP4.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
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]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
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-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
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-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione (CID 25355543) is 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2ccccc2Cl)n(-c2cc(C)ccc2C)c1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is UUWKILGGOVWLEI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c1-4-26(18-11-12-32(29,30)14-18)15-27-23(31)28(21-13-16(2)9-10-17(21)3)22(25-27)19-7-5-6-8-20(19)24/h5-10,13,18H,4,11-12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 491.08 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 25355543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).