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

C16H13BrN4OS — CID 6879170

IUPAC4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Br
InChIInChI=1S/C16H13BrN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyVSYLCWMSVAJIRE-VCHYOVAHSA-N
MW389.28 g/mol
LogP4.26
Rot. Bonds4

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

4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879170) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879170
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Br
InChIInChI=1S/C16H13BrN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyVSYLCWMSVAJIRE-VCHYOVAHSA-N
XLogP4.26
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.26
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)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879170) is 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Br.
What is the InChIKey of 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VSYLCWMSVAJIRE-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c1-22-14-9-5-3-7-12(14)15-19-20-16(23)21(15)18-10-11-6-2-4-8-13(11)17/h2-10H,1H3,(H,20,23)/b18-10+.
What are the key properties of 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).