4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C17H17N5O2S — CID 6879982

IUPAC4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H17N5O2S/c1-3-24-14-8-7-12(10-15(14)23-2)11-19-22-16(20-21-17(22)25)13-6-4-5-9-18-13/h4-11H,3H2,1-2H3,(H,21,25)/b19-11+
InChIKeyLSIXSRZZYQZBEP-YBFXNURJSA-N
MW355.42 g/mol
LogP3.29
Rot. Bonds6

About 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6879982) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6879982
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H17N5O2S/c1-3-24-14-8-7-12(10-15(14)23-2)11-19-22-16(20-21-17(22)25)13-6-4-5-9-18-13/h4-11H,3H2,1-2H3,(H,21,25)/b19-11+
InChIKeyLSIXSRZZYQZBEP-YBFXNURJSA-N
XLogP3.29
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6879982) is 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N/n2c(-c3ccccn3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LSIXSRZZYQZBEP-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-3-24-14-8-7-12(10-15(14)23-2)11-19-22-16(20-21-17(22)25)13-6-4-5-9-18-13/h4-11H,3H2,1-2H3,(H,21,25)/b19-11+.
What are the key properties of 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 355.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).