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

C13H15N5O4S — CID 110519104

IUPAC4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C13H15N5O4S/c1-3-21-11-6-12(22-4-2)10(18(19)20)5-9(11)7-15-17-8-14-16-13(17)23/h5-8H,3-4H2,1-2H3,(H,16,23)/b15-7-
InChIKeyVFRLFXXBIZNKIA-CHHVJCJISA-N
MW337.36 g/mol
LogP2.53
Rot. Bonds7

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

4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519104) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519104
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N\n1cn[nH]c1=S
InChIInChI=1S/C13H15N5O4S/c1-3-21-11-6-12(22-4-2)10(18(19)20)5-9(11)7-15-17-8-14-16-13(17)23/h5-8H,3-4H2,1-2H3,(H,16,23)/b15-7-
InChIKeyVFRLFXXBIZNKIA-CHHVJCJISA-N
XLogP2.53
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.53
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

3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520213
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136920925
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041
5-chloro-4-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509824
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531
(NZ)-N-[(2,4-diethoxy-5-nitrophenyl)methylidene]benzenesulfonamide
CID 110518805
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521026
2-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787683
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506922

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519104) is 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 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\n1cn[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VFRLFXXBIZNKIA-CHHVJCJISA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-3-21-11-6-12(22-4-2)10(18(19)20)5-9(11)7-15-17-8-14-16-13(17)23/h5-8H,3-4H2,1-2H3,(H,16,23)/b15-7-.
What are the key properties of 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 337.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).