3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C17H16N4O3S — CID 41486956

IUPAC3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O3S/c22-16-18-19-17(20(16)10-9-13-5-2-1-3-6-13)25-12-14-7-4-8-15(11-14)21(23)24/h1-8,11H,9-10,12H2,(H,18,22)
InChIKeyQEFYBYMHFHJTTA-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.01
Rot. Bonds7

About 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 41486956) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID41486956
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O3S/c22-16-18-19-17(20(16)10-9-13-5-2-1-3-6-13)25-12-14-7-4-8-15(11-14)21(23)24/h1-8,11H,9-10,12H2,(H,18,22)
InChIKeyQEFYBYMHFHJTTA-UHFFFAOYSA-N
XLogP3.01
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60529254
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 23877945
4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 42000315
4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 31830952
4-(2-phenylethyl)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 27724175
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882827
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 60604227

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 41486956) is 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2cccc([N+](=O)[O-])c2)n1CCc1ccccc1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is QEFYBYMHFHJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-16-18-19-17(20(16)10-9-13-5-2-1-3-6-13)25-12-14-7-4-8-15(11-14)21(23)24/h1-8,11H,9-10,12H2,(H,18,22).
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 356.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 41486956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).