3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H21N5O4S — CID 110520213

IUPAC3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccccc2)n[nH]c1=S
InChIInChI=1S/C20H21N5O4S/c1-3-28-17-12-18(29-4-2)16(25(26)27)11-15(17)13-21-24-19(22-23-20(24)30)10-14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,30)/b21-13-
InChIKeySJEOKISNWMPTMB-BKUYFWCQSA-N
MW427.49 g/mol
LogP4.12
Rot. Bonds9

About 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520213) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520213
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccccc2)n[nH]c1=S
InChIInChI=1S/C20H21N5O4S/c1-3-28-17-12-18(29-4-2)16(25(26)27)11-15(17)13-21-24-19(22-23-20(24)30)10-14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,30)/b21-13-
InChIKeySJEOKISNWMPTMB-BKUYFWCQSA-N
XLogP4.12
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521026
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521005
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519104
3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520152
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520213) is 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1c(Cc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SJEOKISNWMPTMB-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-3-28-17-12-18(29-4-2)16(25(26)27)11-15(17)13-21-24-19(22-23-20(24)30)10-14-8-6-5-7-9-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,30)/b21-13-.
What are the key properties of 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 427.49 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).