5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C14H9BrFN5S — CID 122478360

IUPAC5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1sc(-c2ccc(F)c(Br)c2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C14H9BrFN5S/c1-2-11-13(12-10(6-17)19-21-20-12)18-14(22-11)7-3-4-9(16)8(15)5-7/h3-5H,2H2,1H3,(H,19,20,21)
InChIKeyYDDDRVQBLMQAFN-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.93
Rot. Bonds3

About 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478360) has the molecular formula C14H9BrFN5S and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478360
Molecular FormulaC14H9BrFN5S
Molecular Weight378.23 g/mol
Exact Mass376.97
IUPAC Name5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESCCc1sc(-c2ccc(F)c(Br)c2)nc1-c1n[nH]nc1C#N
InChIInChI=1S/C14H9BrFN5S/c1-2-11-13(12-10(6-17)19-21-20-12)18-14(22-11)7-3-4-9(16)8(15)5-7/h3-5H,2H2,1H3,(H,19,20,21)
InChIKeyYDDDRVQBLMQAFN-UHFFFAOYSA-N
XLogP3.93
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147435
5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147279
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82800759
[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 82800650
2-[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 82801601
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
CID 122479044
N-[[2-(3-bromo-4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366443
4-(3-bromo-4-fluorophenyl)-2-ethyl-5-methyl-1,3-oxazole
CID 115052084
5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
CID 122477439
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478360) is 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is CCc1sc(-c2ccc(F)c(Br)c2)nc1-c1n[nH]nc1C#N.
What is the InChIKey of 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is YDDDRVQBLMQAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN5S/c1-2-11-13(12-10(6-17)19-21-20-12)18-14(22-11)7-3-4-9(16)8(15)5-7/h3-5H,2H2,1H3,(H,19,20,21).
What are the key properties of 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 378.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).