3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide

C24H20BrClN4OS — CID 17047273

IUPAC3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2Br)n1-c1ccccc1
InChIInChI=1S/C24H20BrClN4OS/c1-16-11-12-17(26)15-21(16)27-22(31)13-14-32-24-29-28-23(19-9-5-6-10-20(19)25)30(24)18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,27,31)
InChIKeyMTVIGKVZHJBHIN-UHFFFAOYSA-N
MW527.88 g/mol
LogP6.78
Rot. Bonds7

About 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide

3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (PubChem CID 17047273) has the molecular formula C24H20BrClN4OS and a molecular weight of 527.88 g/mol. Its IUPAC name is 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
PubChem CID17047273
Molecular FormulaC24H20BrClN4OS
Molecular Weight527.88 g/mol
Exact Mass526.02
IUPAC Name3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2Br)n1-c1ccccc1
InChIInChI=1S/C24H20BrClN4OS/c1-16-11-12-17(26)15-21(16)27-22(31)13-14-32-24-29-28-23(19-9-5-6-10-20(19)25)30(24)18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,27,31)
InChIKeyMTVIGKVZHJBHIN-UHFFFAOYSA-N
XLogP6.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
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N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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3-(2-bromoanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038412
N-(5-chloro-2-methylphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (CID 17047273) is 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide is Cc1ccc(Cl)cc1NC(=O)CCSc1nnc(-c2ccccc2Br)n1-c1ccccc1.
What is the InChIKey of 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The InChIKey is MTVIGKVZHJBHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4OS/c1-16-11-12-17(26)15-21(16)27-22(31)13-14-32-24-29-28-23(19-9-5-6-10-20(19)25)30(24)18-7-3-2-4-8-18/h2-12,15H,13-14H2,1H3,(H,27,31).
What are the key properties of 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide has a molecular weight of 527.88 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 17047273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).