4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole

C17H11BrFN5S — CID 69094013

IUPAC4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2cscn2)nc1-c1cc(Br)ccn1
InChIInChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(7-12)17-22-16(15-9-25-10-21-15)23-24(17)8-11-3-1-2-4-13(11)19/h1-7,9-10H,8H2
InChIKeyDAZRCSWOCJAYGF-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.41
Rot. Bonds4

About 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole

4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 69094013) has the molecular formula C17H11BrFN5S and a molecular weight of 416.28 g/mol. Its IUPAC name is 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID69094013
Molecular FormulaC17H11BrFN5S
Molecular Weight416.28 g/mol
Exact Mass414.99
IUPAC Name4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2cscn2)nc1-c1cc(Br)ccn1
InChIInChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(7-12)17-22-16(15-9-25-10-21-15)23-24(17)8-11-3-1-2-4-13(11)19/h1-7,9-10H,8H2
InChIKeyDAZRCSWOCJAYGF-UHFFFAOYSA-N
XLogP4.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[5-(6-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[2-[(2-fluorophenyl)methyl]-5-pyrazol-1-yl-1,2,4-triazol-3-yl]pyridine;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole
CID 160822338
1-[(2-fluorophenyl)methyl]-N-methylidene-N'-prop-1-enyl-5-(1,3-thiazol-4-yl)-1,2,4-triazole-3-carboximidamide
CID 123266431
2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole
CID 69281051
4-bromo-2-[(2-fluorophenyl)methoxy]pyridine
CID 124927405
5-bromo-2-[1-[(2-fluorophenyl)methyl]-3-pyridin-2-ylpyrazol-5-yl]pyridine
CID 56598924
2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
CID 66632350
2-[1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
CID 68642170
6-[5-[5-(cyclopropylmethyl)-1,2-oxazol-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 167943780
2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-amine
CID 118150396
ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane
CID 159513761
2-[3-(5-fluoro-4-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,3-oxazole
CID 145046968
6-(4-bromophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7663425

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 69094013) is 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1cc(Br)ccn1.
What is the InChIKey of 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is DAZRCSWOCJAYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(7-12)17-22-16(15-9-25-10-21-15)23-24(17)8-11-3-1-2-4-13(11)19/h1-7,9-10H,8H2.
What are the key properties of 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 416.28 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 69094013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).