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

C18H16Br2N4OS — CID 126176660

IUPACN-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)ccc1Br
InChIInChI=1S/C18H16Br2N4OS/c1-11-9-14(7-8-15(11)20)21-16(25)10-26-18-23-22-17(24(18)2)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyUUUBUWVILKARIB-UHFFFAOYSA-N
MW496.23 g/mol
LogP5.05
Rot. Bonds5

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

N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126176660) has the molecular formula C18H16Br2N4OS and a molecular weight of 496.23 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126176660
Molecular FormulaC18H16Br2N4OS
Molecular Weight496.23 g/mol
Exact Mass493.94
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)ccc1Br
InChIInChI=1S/C18H16Br2N4OS/c1-11-9-14(7-8-15(11)20)21-16(25)10-26-18-23-22-17(24(18)2)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyUUUBUWVILKARIB-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35985279
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 92645312
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 4015517
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1346507
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301677
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-(4-bromo-3-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3631561
N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2340791

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126176660) is N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UUUBUWVILKARIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N4OS/c1-11-9-14(7-8-15(11)20)21-16(25)10-26-18-23-22-17(24(18)2)12-3-5-13(19)6-4-12/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126176660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).