3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H24N6O3S — CID 6309857

IUPAC3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N6O3S/c1-2-31-18-8-6-7-17(14-18)21-24-25-22(32)27(21)23-15-16-9-10-19(20(13-16)28(29)30)26-11-4-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,32)/b23-15-
InChIKeyCWIVAWRSVHIWGO-HAHDFKILSA-N
MW452.54 g/mol
LogP4.79
Rot. Bonds7

About 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6309857) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6309857
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N6O3S/c1-2-31-18-8-6-7-17(14-18)21-24-25-22(32)27(21)23-15-16-9-10-19(20(13-16)28(29)30)26-11-4-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,32)/b23-15-
InChIKeyCWIVAWRSVHIWGO-HAHDFKILSA-N
XLogP4.79
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6309857) is 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CWIVAWRSVHIWGO-HAHDFKILSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-31-18-8-6-7-17(14-18)21-24-25-22(32)27(21)23-15-16-9-10-19(20(13-16)28(29)30)26-11-4-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,32)/b23-15-.
What are the key properties of 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 452.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6309857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).