N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide

C17H15FN4OS — CID 55813445

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1
InChIInChI=1S/C17H15FN4OS/c1-24-9-12-2-4-13(5-3-12)17(23)21-14-6-7-16(15(18)8-14)22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23)
InChIKeyNIDKOEPAGKHBOO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.52
Rot. Bonds5

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 55813445) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
PubChem CID55813445
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1
InChIInChI=1S/C17H15FN4OS/c1-24-9-12-2-4-13(5-3-12)17(23)21-14-6-7-16(15(18)8-14)22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23)
InChIKeyNIDKOEPAGKHBOO-UHFFFAOYSA-N
XLogP3.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
N-(3,4-difluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 9165699
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]-1H-pyrazole-4-carboxamide
CID 60934411
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methoxybenzamide
CID 47049179
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 87008563
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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide (CID 55813445) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is NIDKOEPAGKHBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-24-9-12-2-4-13(5-3-12)17(23)21-14-6-7-16(15(18)8-14)22-11-19-10-20-22/h2-8,10-11H,9H2,1H3,(H,21,23).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 342.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 55813445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).