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

C18H18N4O2S — CID 1319415

IUPAC3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3
InChIKeyGVXIKCRLQKBXBS-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.09
Rot. Bonds7

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

3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1319415) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1319415
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3
InChIKeyGVXIKCRLQKBXBS-UHFFFAOYSA-N
XLogP4.09
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.09
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

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
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-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
N-(2-methyl-5-nitrophenyl)-2-[4-methyl-5-benzyl(1,2,4-triazol-3-ylthio)]acetam ide
CID 1206529
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-Methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1316660

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1319415) is 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(Cc2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is GVXIKCRLQKBXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3.
What are the key properties of 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 354.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1319415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).