3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C23H19ClN4O2S — CID 2419849

IUPAC3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H19ClN4O2S/c1-15-6-7-16(2)21(12-15)27-22(18-4-3-5-19(24)13-18)25-26-23(27)31-14-17-8-10-20(11-9-17)28(29)30/h3-13H,14H2,1-2H3
InChIKeyDALOYYUOHGHGJH-UHFFFAOYSA-N
MW450.95 g/mol
LogP6.41
Rot. Bonds6

About 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2419849) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2419849
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H19ClN4O2S/c1-15-6-7-16(2)21(12-15)27-22(18-4-3-5-19(24)13-18)25-26-23(27)31-14-17-8-10-20(11-9-17)28(29)30/h3-13H,14H2,1-2H3
InChIKeyDALOYYUOHGHGJH-UHFFFAOYSA-N
XLogP6.41
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole 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

3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
4-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2110249
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 42747171
1-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 8692804
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332
(2S)-2-[[2-[[5-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 2392843
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 42746589
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2419849) is 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(C)c(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is DALOYYUOHGHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-15-6-7-16(2)21(12-15)27-22(18-4-3-5-19(24)13-18)25-26-23(27)31-14-17-8-10-20(11-9-17)28(29)30/h3-13H,14H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 450.95 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2419849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).