4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H16BrN5OS — CID 5005315

IUPAC4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrN5OS/c1-2-24-15-9-5-13(6-10-15)16-20-21-17(25)23(16)22-19-11-12-3-7-14(18)8-4-12/h3-11,22H,2H2,1H3,(H,21,25)
InChIKeyISNRLZLXXVBHGV-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.35
Rot. Bonds6

About 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5005315) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5005315
Molecular FormulaC17H16BrN5OS
Molecular Weight418.32 g/mol
Exact Mass417.03
IUPAC Name4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrN5OS/c1-2-24-15-9-5-13(6-10-15)16-20-21-17(25)23(16)22-19-11-12-3-7-14(18)8-4-12/h3-11,22H,2H2,1H3,(H,21,25)
InChIKeyISNRLZLXXVBHGV-UHFFFAOYSA-N
XLogP4.35
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 5005315) is 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ISNRLZLXXVBHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c1-2-24-15-9-5-13(6-10-15)16-20-21-17(25)23(16)22-19-11-12-3-7-14(18)8-4-12/h3-11,22H,2H2,1H3,(H,21,25).
What are the key properties of 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 418.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5005315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).