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

C17H15N5O3S — CID 6880500

IUPAC3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-2-25-14-8-5-7-12(10-14)16-19-20-17(26)21(16)18-11-13-6-3-4-9-15(13)22(23)24/h3-11H,2H2,1H3,(H,20,26)/b18-11+
InChIKeyMCCBCQKQPJJHNV-WOJGMQOQSA-N
MW369.41 g/mol
LogP3.80
Rot. Bonds6

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

3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6880500) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6880500
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-2-25-14-8-5-7-12(10-14)16-19-20-17(26)21(16)18-11-13-6-3-4-9-15(13)22(23)24/h3-11H,2H2,1H3,(H,20,26)/b18-11+
InChIKeyMCCBCQKQPJJHNV-WOJGMQOQSA-N
XLogP3.80
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6880500) is 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MCCBCQKQPJJHNV-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-2-25-14-8-5-7-12(10-14)16-19-20-17(26)21(16)18-11-13-6-3-4-9-15(13)22(23)24/h3-11H,2H2,1H3,(H,20,26)/b18-11+.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6880500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).