5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide

C13H8BrFN4OS — CID 47066791

IUPAC5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrFN4OS/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20)
InChIKeyZIJDBZIQVKEFDK-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.48
Rot. Bonds3

About 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide

5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 47066791) has the molecular formula C13H8BrFN4OS and a molecular weight of 367.20 g/mol. Its IUPAC name is 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID47066791
Molecular FormulaC13H8BrFN4OS
Molecular Weight367.20 g/mol
Exact Mass365.96
IUPAC Name5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrFN4OS/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20)
InChIKeyZIJDBZIQVKEFDK-UHFFFAOYSA-N
XLogP3.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816312
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 55813445
2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816344
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 55813227
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methoxybenzamide
CID 47049179
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide (CID 47066791) is 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is ZIJDBZIQVKEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4OS/c14-12-4-3-11(21-12)13(20)18-8-1-2-10(9(15)5-8)19-7-16-6-17-19/h1-7H,(H,18,20).
What are the key properties of 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide?
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 367.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 47066791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).