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

C16H14N4O2S — CID 775665

IUPAC4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-23-16-18-17-15(13-8-5-9-14(10-13)20(21)22)19(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyVQIOEFALXCJUHP-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.62
Rot. Bonds5

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

4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole (PubChem CID 775665) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
PubChem CID775665
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-23-16-18-17-15(13-8-5-9-14(10-13)20(21)22)19(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyVQIOEFALXCJUHP-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2326909
4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
2-[(1-Benzyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137645595
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-[(4-Chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 152344898
3-[(4-Bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155513702
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole (CID 775665) is 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole is CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is VQIOEFALXCJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-23-16-18-17-15(13-8-5-9-14(10-13)20(21)22)19(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole?
4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 326.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 775665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).