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

C18H12BrFN6S — CID 1402814

IUPAC4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Br)cc1C=Nn1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C18H12BrFN6S/c19-13-6-7-14(20)12(8-13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H,25,27)
InChIKeyHTEXXCKBGTWQES-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.78
Rot. Bonds4

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

4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1402814) has the molecular formula C18H12BrFN6S and a molecular weight of 443.31 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1402814
Molecular FormulaC18H12BrFN6S
Molecular Weight443.31 g/mol
Exact Mass442.00
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Br)cc1C=Nn1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C18H12BrFN6S/c19-13-6-7-14(20)12(8-13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H,25,27)
InChIKeyHTEXXCKBGTWQES-UHFFFAOYSA-N
XLogP4.78
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 1402814) is 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is Fc1ccc(Br)cc1C=Nn1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HTEXXCKBGTWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN6S/c19-13-6-7-14(20)12(8-13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-10H,(H,22,23)(H,25,27).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 443.31 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1402814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).