N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide

C24H21BrN4OS — CID 46334350

IUPACN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
SMILESCc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21BrN4OS/c1-16-11-13-18(14-12-16)15-29-24(27-23(25)28-29)31-21-10-6-5-9-20(21)26-22(30)19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJWNWOOPGRMSYMN-UHFFFAOYSA-N
MW493.43 g/mol
LogP6.11
Rot. Bonds6

About N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide

N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide (PubChem CID 46334350) has the molecular formula C24H21BrN4OS and a molecular weight of 493.43 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
PubChem CID46334350
Molecular FormulaC24H21BrN4OS
Molecular Weight493.43 g/mol
Exact Mass492.06
IUPAC NameN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide
SMILESCc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21BrN4OS/c1-16-11-13-18(14-12-16)15-29-24(27-23(25)28-29)31-21-10-6-5-9-20(21)26-22(30)19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyJWNWOOPGRMSYMN-UHFFFAOYSA-N
XLogP6.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
CID 46334343
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-methylphenyl)acetamide
CID 46377474
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-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylpropanamide
CID 46334387
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
CID 46377407
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
CID 46334411
N-[2-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[5-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methylbenzamide
CID 39847896
2-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401906
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-fluorobenzamide
CID 46334395
N-[2-[(5,6-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]-2-methylbenzamide
CID 50778543
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-3-phenylpropanamide
CID 46334399

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide (CID 46334350) is N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide is Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide?
The InChIKey is JWNWOOPGRMSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4OS/c1-16-11-13-18(14-12-16)15-29-24(27-23(25)28-29)31-21-10-6-5-9-20(21)26-22(30)19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide?
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide has a molecular weight of 493.43 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 46334350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).