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

C18H18N4O2S — CID 1319783

IUPAC4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-21-17(15-8-4-13(2)5-9-15)19-20-18(21)25-12-14-6-10-16(11-7-14)22(23)24/h4-11H,3,12H2,1-2H3
InChIKeyVBLFAOGIMCKTKY-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.47
Rot. Bonds6

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

4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1319783) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1319783
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-21-17(15-8-4-13(2)5-9-15)19-20-18(21)25-12-14-6-10-16(11-7-14)22(23)24/h4-11H,3,12H2,1-2H3
InChIKeyVBLFAOGIMCKTKY-UHFFFAOYSA-N
XLogP4.47
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.47
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
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-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1319783) is 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is VBLFAOGIMCKTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-21-17(15-8-4-13(2)5-9-15)19-20-18(21)25-12-14-6-10-16(11-7-14)22(23)24/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-ethyl-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 354.44 g/mol, XLogP of 4.47, 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-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).