N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23BrN4OS — CID 19060639

IUPACN-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1Br
InChIInChI=1S/C21H23BrN4OS/c1-13-5-10-16(11-17(13)22)23-18(27)12-28-20-24-19(25-26-20)14-6-8-15(9-7-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyJYYLPSUNONVGDW-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.57
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19060639) has the molecular formula C21H23BrN4OS and a molecular weight of 459.41 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19060639
Molecular FormulaC21H23BrN4OS
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC NameN-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1Br
InChIInChI=1S/C21H23BrN4OS/c1-13-5-10-16(11-17(13)22)23-18(27)12-28-20-24-19(25-26-20)14-6-8-15(9-7-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyJYYLPSUNONVGDW-UHFFFAOYSA-N
XLogP5.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914417
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 121458390
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3268735
N-(2-bromo-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723816
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237363
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N,N-dimethyl-4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7818799
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19060639) is N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JYYLPSUNONVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4OS/c1-13-5-10-16(11-17(13)22)23-18(27)12-28-20-24-19(25-26-20)14-6-8-15(9-7-14)21(2,3)4/h5-11H,12H2,1-4H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19060639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).