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

C17H17N5OS — CID 6880586

IUPAC4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5OS/c1-2-11-23-15-5-3-13(4-6-15)12-19-22-16(20-21-17(22)24)14-7-9-18-10-8-14/h3-10,12H,2,11H2,1H3,(H,21,24)/b19-12+
InChIKeyNOUUQFVALFPRTI-XDHOZWIPSA-N
MW339.42 g/mol
LogP3.67
Rot. Bonds6

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

4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6880586) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6880586
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5OS/c1-2-11-23-15-5-3-13(4-6-15)12-19-22-16(20-21-17(22)24)14-7-9-18-10-8-14/h3-10,12H,2,11H2,1H3,(H,21,24)/b19-12+
InChIKeyNOUUQFVALFPRTI-XDHOZWIPSA-N
XLogP3.67
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6880586) is 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NOUUQFVALFPRTI-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-2-11-23-15-5-3-13(4-6-15)12-19-22-16(20-21-17(22)24)14-7-9-18-10-8-14/h3-10,12H,2,11H2,1H3,(H,21,24)/b19-12+.
What are the key properties of 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 339.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-propoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6880586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).