4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole

C22H18N4O2S — CID 4596781

IUPAC4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)c1
InChIInChI=1S/C22H18N4O2S/c27-26(28)20-13-7-12-19(14-20)21-23-24-22(29-16-18-10-5-2-6-11-18)25(21)15-17-8-3-1-4-9-17/h1-14H,15-16H2
InChIKeyDLCQAGYGOXVLBF-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.19
Rot. Bonds7

About 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 4596781) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
PubChem CID4596781
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)c1
InChIInChI=1S/C22H18N4O2S/c27-26(28)20-13-7-12-19(14-20)21-23-24-22(29-16-18-10-5-2-6-11-18)25(21)15-17-8-3-1-4-9-17/h1-14H,15-16H2
InChIKeyDLCQAGYGOXVLBF-UHFFFAOYSA-N
XLogP5.19
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.19
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

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126138729
2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 704169
2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 3854963

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole (CID 4596781) is 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is DLCQAGYGOXVLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-26(28)20-13-7-12-19(14-20)21-23-24-22(29-16-18-10-5-2-6-11-18)25(21)15-17-8-3-1-4-9-17/h1-14H,15-16H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 402.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 4596781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).