4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H13BrN4OS — CID 6871311

IUPAC4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrN4OS/c1-2-14-18-19-15(22)20(14)17-9-12-7-8-13(21-12)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,19,22)/b17-9+
InChIKeyVKTLOHKTJIJLOB-RQZCQDPDSA-N
MW377.27 g/mol
LogP4.41
Rot. Bonds4

About 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6871311) has the molecular formula C15H13BrN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6871311
Molecular FormulaC15H13BrN4OS
Molecular Weight377.27 g/mol
Exact Mass376.00
IUPAC Name4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrN4OS/c1-2-14-18-19-15(22)20(14)17-9-12-7-8-13(21-12)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,19,22)/b17-9+
InChIKeyVKTLOHKTJIJLOB-RQZCQDPDSA-N
XLogP4.41
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6871311) is 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VKTLOHKTJIJLOB-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13BrN4OS/c1-2-14-18-19-15(22)20(14)17-9-12-7-8-13(21-12)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,19,22)/b17-9+.
What are the key properties of 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 377.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6871311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).