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

C15H13BrN4OS2 — CID 6879365

IUPAC4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)c1
InChIInChI=1S/C15H13BrN4OS2/c1-2-21-11-5-3-4-10(8-11)14-18-19-15(22)20(14)17-9-12-6-7-13(16)23-12/h3-9H,2H2,1H3,(H,19,22)/b17-9+
InChIKeyRBQMBEMVQDRVSW-RQZCQDPDSA-N
MW409.33 g/mol
LogP4.71
Rot. Bonds5

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

4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879365) has the molecular formula C15H13BrN4OS2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879365
Molecular FormulaC15H13BrN4OS2
Molecular Weight409.33 g/mol
Exact Mass407.97
IUPAC Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)c1
InChIInChI=1S/C15H13BrN4OS2/c1-2-21-11-5-3-4-10(8-11)14-18-19-15(22)20(14)17-9-12-6-7-13(16)23-12/h3-9H,2H2,1H3,(H,19,22)/b17-9+
InChIKeyRBQMBEMVQDRVSW-RQZCQDPDSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.71
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)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879365) is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)c1.
What is the InChIKey of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RBQMBEMVQDRVSW-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13BrN4OS2/c1-2-21-11-5-3-4-10(8-11)14-18-19-15(22)20(14)17-9-12-6-7-13(16)23-12/h3-9H,2H2,1H3,(H,19,22)/b17-9+.
What are the key properties of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).