3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H25N5O4S — CID 110520152

IUPAC3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4S/c1-3-4-8-11-31-21-18(27(28)29)12-17(13-19(21)30-2)15-23-26-20(24-25-22(26)32)14-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3,(H,25,32)/b23-15-
InChIKeyGQUDRBNNAPLVEP-HAHDFKILSA-N
MW455.54 g/mol
LogP4.90
Rot. Bonds11

About 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520152) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520152
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4S/c1-3-4-8-11-31-21-18(27(28)29)12-17(13-19(21)30-2)15-23-26-20(24-25-22(26)32)14-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3,(H,25,32)/b23-15-
InChIKeyGQUDRBNNAPLVEP-HAHDFKILSA-N
XLogP4.90
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519979
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521263
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520534
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519451
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
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)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520152) is 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GQUDRBNNAPLVEP-HAHDFKILSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-4-8-11-31-21-18(27(28)29)12-17(13-19(21)30-2)15-23-26-20(24-25-22(26)32)14-16-9-6-5-7-10-16/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3,(H,25,32)/b23-15-.
What are the key properties of 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 455.54 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).