4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

C17H23N5O4S — CID 110519608

IUPAC4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(C(CC)CC)n[nH]c2=S)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H23N5O4S/c1-5-12(6-2)16-19-20-17(27)21(16)18-10-11-8-13(22(23)24)15(25-4)14(9-11)26-7-3/h8-10,12H,5-7H2,1-4H3,(H,20,27)/b18-10-
InChIKeyNYDJTFHNXQDRHL-ZDLGFXPLSA-N
MW393.47 g/mol
LogP4.04
Rot. Bonds9

About 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519608) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519608
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(C(CC)CC)n[nH]c2=S)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H23N5O4S/c1-5-12(6-2)16-19-20-17(27)21(16)18-10-11-8-13(22(23)24)15(25-4)14(9-11)26-7-3/h8-10,12H,5-7H2,1-4H3,(H,20,27)/b18-10-
InChIKeyNYDJTFHNXQDRHL-ZDLGFXPLSA-N
XLogP4.04
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.04
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)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519598
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873969
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (CID 110519608) is 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(C(CC)CC)n[nH]c2=S)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NYDJTFHNXQDRHL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-5-12(6-2)16-19-20-17(27)21(16)18-10-11-8-13(22(23)24)15(25-4)14(9-11)26-7-3/h8-10,12H,5-7H2,1-4H3,(H,20,27)/b18-10-.
What are the key properties of 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 393.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).