N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

C21H23BrN4OS — CID 2083176

IUPACN-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C21H23BrN4OS/c1-21(2,3)26(13-15-9-5-4-6-10-15)18(27)14-28-20-23-19(24-25-20)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3,(H,23,24,25)
InChIKeyJGSUYDAAXIYUQO-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.15
Rot. Bonds6

About N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 2083176) has the molecular formula C21H23BrN4OS and a molecular weight of 459.41 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID2083176
Molecular FormulaC21H23BrN4OS
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC NameN-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C21H23BrN4OS/c1-21(2,3)26(13-15-9-5-4-6-10-15)18(27)14-28-20-23-19(24-25-20)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3,(H,23,24,25)
InChIKeyJGSUYDAAXIYUQO-UHFFFAOYSA-N
XLogP5.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3923422
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085565
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6408935
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738934
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2547972
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734482
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8734483
N-benzyl-N-propan-2-yl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 2083176) is N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is JGSUYDAAXIYUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4OS/c1-21(2,3)26(13-15-9-5-4-6-10-15)18(27)14-28-20-23-19(24-25-20)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3,(H,23,24,25).
What are the key properties of N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 459.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 2083176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).