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

C23H19BrN4OS — CID 46334343

IUPACN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
SMILESCc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19BrN4OS/c1-16-11-13-17(14-12-16)15-28-23(26-22(24)27-28)30-20-10-6-5-9-19(20)25-21(29)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyOEPMQOLHFRNWMY-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.80
Rot. Bonds6

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

N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide (PubChem CID 46334343) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
PubChem CID46334343
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC NameN-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide
SMILESCc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19BrN4OS/c1-16-11-13-17(14-12-16)15-28-23(26-22(24)27-28)30-20-10-6-5-9-19(20)25-21(29)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyOEPMQOLHFRNWMY-UHFFFAOYSA-N
XLogP5.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.80
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]-2-methylbenzamide
CID 46334350
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-[(2-benzyl-5-chloro-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-methoxybenzamide
CID 46249663
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-methylbenzamide
CID 46377407
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]-3-fluorobenzamide
CID 46334395
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzamide
CID 46334436
N-[2-[[5-chloro-2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]propanamide
CID 46334411
N-[2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3,5-dimethoxybenzamide
CID 46377411
N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46377441

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]benzamide?
The IUPAC name of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide (CID 46334343) is N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide is Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide?
The InChIKey is OEPMQOLHFRNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-16-11-13-17(14-12-16)15-28-23(26-22(24)27-28)30-20-10-6-5-9-19(20)25-21(29)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide?
N-[2-[[5-bromo-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]benzamide has a molecular weight of 479.40 g/mol, XLogP of 5.80, 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]benzamide is sourced from PubChem (CID 46334343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).