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

C12H13N5O4S — CID 135460590

IUPAC3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13N5O4S/c1-3-10-14-15-12(22)16(10)13-6-7-4-8(21-2)5-9(11(7)18)17(19)20/h4-6,18H,3H2,1-2H3,(H,15,22)/b13-6+
InChIKeyYRQYVFWFKBBXCV-AWNIVKPZSA-N
MW323.33 g/mol
LogP2.01
Rot. Bonds5

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

3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135460590) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135460590
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13N5O4S/c1-3-10-14-15-12(22)16(10)13-6-7-4-8(21-2)5-9(11(7)18)17(19)20/h4-6,18H,3H2,1-2H3,(H,15,22)/b13-6+
InChIKeyYRQYVFWFKBBXCV-AWNIVKPZSA-N
XLogP2.01
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135460590) is 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YRQYVFWFKBBXCV-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-3-10-14-15-12(22)16(10)13-6-7-4-8(21-2)5-9(11(7)18)17(19)20/h4-6,18H,3H2,1-2H3,(H,15,22)/b13-6+.
What are the key properties of 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 323.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135460590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).