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

C12H8BrN5S2 — CID 6886396

IUPAC4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C12H8BrN5S2/c13-10-4-3-9(20-10)7-15-18-11(16-17-12(18)19)8-2-1-5-14-6-8/h1-7H,(H,17,19)/b15-7+
InChIKeyNFFANRPUQGNVSX-VIZOYTHASA-N
MW366.27 g/mol
LogP3.71
Rot. Bonds3

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

4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6886396) has the molecular formula C12H8BrN5S2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID6886396
Molecular FormulaC12H8BrN5S2
Molecular Weight366.27 g/mol
Exact Mass364.94
IUPAC Name4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccc(Br)s1
InChIInChI=1S/C12H8BrN5S2/c13-10-4-3-9(20-10)7-15-18-11(16-17-12(18)19)8-2-1-5-14-6-8/h1-7H,(H,17,19)/b15-7+
InChIKeyNFFANRPUQGNVSX-VIZOYTHASA-N
XLogP3.71
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.71
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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Related Compounds

3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
3-pyridin-3-yl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6867355
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 6882623
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136689727
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 929561
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6860051
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 1317991
4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1309395
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 6886396) is 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1/N=C/c1ccc(Br)s1.
What is the InChIKey of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NFFANRPUQGNVSX-VIZOYTHASA-N. The full InChI is InChI=1S/C12H8BrN5S2/c13-10-4-3-9(20-10)7-15-18-11(16-17-12(18)19)8-2-1-5-14-6-8/h1-7H,(H,17,19)/b15-7+.
What are the key properties of 4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.27 g/mol, XLogP of 3.71, 3 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-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).