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

C16H11BrN6S2 — CID 6891860

IUPAC4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C16H11BrN6S2/c17-14-7-6-11(25-14)9-18-23-15(21-22-16(23)24)13-8-12(19-20-13)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,22,24)/b18-9+
InChIKeyHHBWEIPXSCZNHO-GIJQJNRQSA-N
MW431.34 g/mol
LogP4.70
Rot. Bonds4

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

4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6891860) has the molecular formula C16H11BrN6S2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6891860
Molecular FormulaC16H11BrN6S2
Molecular Weight431.34 g/mol
Exact Mass429.97
IUPAC Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C16H11BrN6S2/c17-14-7-6-11(25-14)9-18-23-15(21-22-16(23)24)13-8-12(19-20-13)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,22,24)/b18-9+
InChIKeyHHBWEIPXSCZNHO-GIJQJNRQSA-N
XLogP4.70
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.70
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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Related Compounds

3-(5-methyl-1H-pyrazol-3-yl)-4-[(3-methyl-2-thiophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860689
C11H9BrN6S2
CID 6868856
C20H15BrN6S
CID 17576722
4-phenyl-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 713948
3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869836
4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6860289
3-(5-methyl-1H-pyrazol-3-yl)-4-[(5-methyl-2-thiophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860715
CID 2068085
CID 2068085
4-[(3-methyl-2-thiophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1390688
4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1402408
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1402814
4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6404141

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6891860) is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Br)s1.
What is the InChIKey of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HHBWEIPXSCZNHO-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H11BrN6S2/c17-14-7-6-11(25-14)9-18-23-15(21-22-16(23)24)13-8-12(19-20-13)10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,22,24)/b18-9+.
What are the key properties of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 431.34 g/mol, XLogP of 4.70, 4 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-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6891860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).