4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C17H16N4O2S — CID 896987

IUPAC4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-2-20-16(14-6-4-3-5-7-14)18-19-17(20)24-12-13-8-10-15(11-9-13)21(22)23/h3-11H,2,12H2,1H3
InChIKeyKOAMGAVCGIYGGJ-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.17
Rot. Bonds6

About 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 896987) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID896987
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-2-20-16(14-6-4-3-5-7-14)18-19-17(20)24-12-13-8-10-15(11-9-13)21(22)23/h3-11H,2,12H2,1H3
InChIKeyKOAMGAVCGIYGGJ-UHFFFAOYSA-N
XLogP4.17
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.17
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-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984360
5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10055421
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10392565
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
3-{4-methyl-5-[(2-nitrobenzyl)thio]-4H-1,2,4-triazol-3-yl}pyridine
CID 758299
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 896987) is 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is KOAMGAVCGIYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-20-16(14-6-4-3-5-7-14)18-19-17(20)24-12-13-8-10-15(11-9-13)21(22)23/h3-11H,2,12H2,1H3.
What are the key properties of 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 340.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 896987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).