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

C20H17BrN6S — CID 6886764

IUPAC3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C20H17BrN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28)/b22-12+
InChIKeyZUBIFYNBSVHUMT-WSDLNYQXSA-N
MW453.37 g/mol
LogP5.05
Rot. Bonds4

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

3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6886764) has the molecular formula C20H17BrN6S and a molecular weight of 453.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6886764
Molecular FormulaC20H17BrN6S
Molecular Weight453.37 g/mol
Exact Mass452.04
IUPAC Name3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C20H17BrN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28)/b22-12+
InChIKeyZUBIFYNBSVHUMT-WSDLNYQXSA-N
XLogP5.05
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6886764) is 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S.
What is the InChIKey of 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUBIFYNBSVHUMT-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17BrN6S/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-22-27-19(23-24-20(27)28)16-10-6-7-11-18(16)21/h3-12H,1-2H3,(H,24,28)/b22-12+.
What are the key properties of 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 453.37 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6886764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).