N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide

C22H15Cl2FN4OS — CID 46334395

IUPACN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C22H15Cl2FN4OS/c23-16-10-8-14(9-11-16)13-29-22(27-21(24)28-29)31-19-7-2-1-6-18(19)26-20(30)15-4-3-5-17(25)12-15/h1-12H,13H2,(H,26,30)
InChIKeyZRHZBAPVOJEXQI-UHFFFAOYSA-N
MW473.36 g/mol
LogP6.18
Rot. Bonds6

About N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide

N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide (PubChem CID 46334395) has the molecular formula C22H15Cl2FN4OS and a molecular weight of 473.36 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
PubChem CID46334395
Molecular FormulaC22H15Cl2FN4OS
Molecular Weight473.36 g/mol
Exact Mass472.03
IUPAC NameN-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
SMILESO=C(Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C22H15Cl2FN4OS/c23-16-10-8-14(9-11-16)13-29-22(27-21(24)28-29)31-19-7-2-1-6-18(19)26-20(30)15-4-3-5-17(25)12-15/h1-12H,13H2,(H,26,30)
InChIKeyZRHZBAPVOJEXQI-UHFFFAOYSA-N
XLogP6.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-fluorobenzamide
CID 46334380
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-4-methoxybenzamide
CID 46334305
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
CID 46334411
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46377441
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-phenylpropanamide
CID 46334399
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[2-[[5-chloro-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
3-fluoro-N-[2-[[2-[(3-fluorobenzoyl)amino]phenyl]disulfanyl]phenyl]benzamide
CID 126273948
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 19411471
N-(2-acetamidophenyl)-3-fluorobenzamide
CID 877390

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide (CID 46334395) is N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide is O=C(Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide?
The InChIKey is ZRHZBAPVOJEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN4OS/c23-16-10-8-14(9-11-16)13-29-22(27-21(24)28-29)31-19-7-2-1-6-18(19)26-20(30)15-4-3-5-17(25)12-15/h1-12H,13H2,(H,26,30).
What are the key properties of N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide?
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide has a molecular weight of 473.36 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 46334395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).