3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole

C15H11N5O4S — CID 155535463

IUPAC3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-15-16-14(17-18-15)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18)
InChIKeySOLWSRJZVSTIAS-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.58
Rot. Bonds6

About 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole

3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole (PubChem CID 155535463) has the molecular formula C15H11N5O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
PubChem CID155535463
Molecular FormulaC15H11N5O4S
Molecular Weight357.35 g/mol
Exact Mass357.05
IUPAC Name3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-15-16-14(17-18-15)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18)
InChIKeySOLWSRJZVSTIAS-UHFFFAOYSA-N
XLogP3.58
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

5-(3-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3089590
3-butyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2979457
3-ethyl-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 735678
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
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
5-amino-3-{2,4-bisnitrophenyl}-1H-1,2,4-triazole
CID 4618872
5-(3,5-Dinitro-phenyl)-3-phenyl-1H-[1,2,4]triazole
CID 3089181
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
CID 155524666
4-Benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
CID 155525706

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole (CID 155535463) is 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
The InChIKey is SOLWSRJZVSTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-15-16-14(17-18-15)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,18).
What are the key properties of 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole?
3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole has a molecular weight of 357.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 155535463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).