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

C22H17ClN4O2S — CID 5239617

IUPAC3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17ClN4O2S/c1-15-4-2-6-19(12-15)26-21(17-8-10-18(23)11-9-17)24-25-22(26)30-14-16-5-3-7-20(13-16)27(28)29/h2-13H,14H2,1H3
InChIKeyOTGTXGBYUZWBGD-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.10
Rot. Bonds6

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

3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 5239617) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID5239617
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17ClN4O2S/c1-15-4-2-6-19(12-15)26-21(17-8-10-18(23)11-9-17)24-25-22(26)30-14-16-5-3-7-20(13-16)27(28)29/h2-13H,14H2,1H3
InChIKeyOTGTXGBYUZWBGD-UHFFFAOYSA-N
XLogP6.10
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.10
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'}

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Related Compounds

3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799377
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-(3,5-dimethoxyphenyl)-4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799376
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-benzylsulfanyl-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799320
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 5239617) is 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is OTGTXGBYUZWBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-15-4-2-6-19(12-15)26-21(17-8-10-18(23)11-9-17)24-25-22(26)30-14-16-5-3-7-20(13-16)27(28)29/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 436.92 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 5239617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).