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

C16H14N4O2S — CID 758282

IUPAC3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2S/c1-19-15(13-8-5-9-14(10-13)20(21)22)17-18-16(19)23-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyFUZXUPYLGNXPKT-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.68
Rot. Bonds5

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

3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 758282) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
PubChem CID758282
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCn1c(SCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O2S/c1-19-15(13-8-5-9-14(10-13)20(21)22)17-18-16(19)23-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyFUZXUPYLGNXPKT-UHFFFAOYSA-N
XLogP3.68
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.68
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-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1435321
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126135312
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole (CID 758282) is 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole is Cn1c(SCc2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is FUZXUPYLGNXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-19-15(13-8-5-9-14(10-13)20(21)22)17-18-16(19)23-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole?
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 326.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 758282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).