3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole

C11H12N4O3S — CID 95623173

IUPAC3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3S/c1-19(18)11-13-12-8-14(11)7-6-9-2-4-10(5-3-9)15(16)17/h2-5,8H,6-7H2,1H3/t19-/m0/s1
InChIKeyGUJKPHKPVKKWDV-IBGZPJMESA-N
MW280.31 g/mol
LogP1.17
Rot. Bonds5

About 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole

3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole (PubChem CID 95623173) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
PubChem CID95623173
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O3S/c1-19(18)11-13-12-8-14(11)7-6-9-2-4-10(5-3-9)15(16)17/h2-5,8H,6-7H2,1H3/t19-/m0/s1
InChIKeyGUJKPHKPVKKWDV-IBGZPJMESA-N
XLogP1.17
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.17
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-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
CID 44889994
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole (CID 95623173) is 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole is C[S@](=O)c1nncn1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The InChIKey is GUJKPHKPVKKWDV-IBGZPJMESA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-19(18)11-13-12-8-14(11)7-6-9-2-4-10(5-3-9)15(16)17/h2-5,8H,6-7H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole has a molecular weight of 280.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 95623173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).