3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole

C25H24N4O3S — CID 16960570

IUPAC3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H24N4O3S/c1-3-32-23-14-12-21(13-15-23)28-24(16-19-8-5-4-6-9-19)26-27-25(28)33-18(2)20-10-7-11-22(17-20)29(30)31/h4-15,17-18H,3,16H2,1-2H3
InChIKeyHJJBKUHUNLLMRT-UHFFFAOYSA-N
MW460.56 g/mol
LogP6.02
Rot. Bonds9

About 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole

3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 16960570) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
PubChem CID16960570
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H24N4O3S/c1-3-32-23-14-12-21(13-15-23)28-24(16-19-8-5-4-6-9-19)26-27-25(28)33-18(2)20-10-7-11-22(17-20)29(30)31/h4-15,17-18H,3,16H2,1-2H3
InChIKeyHJJBKUHUNLLMRT-UHFFFAOYSA-N
XLogP6.02
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25343180
3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18091192
3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8652205
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51536460
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1143799
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2376342
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112775176
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398325

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (CID 16960570) is 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is HJJBKUHUNLLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-32-23-14-12-21(13-15-23)28-24(16-19-8-5-4-6-9-19)26-27-25(28)33-18(2)20-10-7-11-22(17-20)29(30)31/h4-15,17-18H,3,16H2,1-2H3.
What are the key properties of 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 460.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 16960570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).