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

C11H9BrN6S2 — CID 6868856

IUPAC4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)n[nH]1
InChIInChI=1S/C11H9BrN6S2/c1-6-4-8(15-14-6)10-16-17-11(19)18(10)13-5-7-2-3-9(12)20-7/h2-5H,1H3,(H,14,15)(H,17,19)/b13-5+
InChIKeyQXNPWACZJLYZLB-WLRTZDKTSA-N
MW369.27 g/mol
LogP3.35
Rot. Bonds3

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

4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6868856) has the molecular formula C11H9BrN6S2 and a molecular weight of 369.27 g/mol. Its IUPAC name is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6868856
Molecular FormulaC11H9BrN6S2
Molecular Weight369.27 g/mol
Exact Mass367.95
IUPAC Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)n[nH]1
InChIInChI=1S/C11H9BrN6S2/c1-6-4-8(15-14-6)10-16-17-11(19)18(10)13-5-7-2-3-9(12)20-7/h2-5H,1H3,(H,14,15)(H,17,19)/b13-5+
InChIKeyQXNPWACZJLYZLB-WLRTZDKTSA-N
XLogP3.35
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6868856) is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)s2)n[nH]1.
What is the InChIKey of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QXNPWACZJLYZLB-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H9BrN6S2/c1-6-4-8(15-14-6)10-16-17-11(19)18(10)13-5-7-2-3-9(12)20-7/h2-5H,1H3,(H,14,15)(H,17,19)/b13-5+.
What are the key properties of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 369.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 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-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6868856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).