4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C13H15N5O4S — CID 110341517

IUPAC4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1cc(O)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S/c1-3-4-12-15-16-13(23)17(12)14-7-8-5-10(19)11(22-2)6-9(8)18(20)21/h5-7,19H,3-4H2,1-2H3,(H,16,23)/b14-7+
InChIKeyHBYRKEMASXEBOY-VGOFMYFVSA-N
MW337.36 g/mol
LogP2.40
Rot. Bonds6

About 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 110341517) has the molecular formula C13H15N5O4S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID110341517
Molecular FormulaC13H15N5O4S
Molecular Weight337.36 g/mol
Exact Mass337.08
IUPAC Name4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1/N=C/c1cc(O)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S/c1-3-4-12-15-16-13(23)17(12)14-7-8-5-10(19)11(22-2)6-9(8)18(20)21/h5-7,19H,3-4H2,1-2H3,(H,16,23)/b14-7+
InChIKeyHBYRKEMASXEBOY-VGOFMYFVSA-N
XLogP2.40
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341510
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
3-tert-butyl-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411766
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
4-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 25267530
4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521026
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 110341517) is 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C/c1cc(O)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HBYRKEMASXEBOY-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N5O4S/c1-3-4-12-15-16-13(23)17(12)14-7-8-5-10(19)11(22-2)6-9(8)18(20)21/h5-7,19H,3-4H2,1-2H3,(H,16,23)/b14-7+.
What are the key properties of 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).