2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide

C22H23BrN4OS — CID 30475733

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C22H23BrN4OS/c1-26(14-18-9-5-6-10-19(18)23)20(28)15-29-22-25-24-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3
InChIKeyGHMYUCHQPSEJTL-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.72
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide (PubChem CID 30475733) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
PubChem CID30475733
Molecular FormulaC22H23BrN4OS
Molecular Weight471.42 g/mol
Exact Mass470.08
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccccc1Br)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C22H23BrN4OS/c1-26(14-18-9-5-6-10-19(18)23)20(28)15-29-22-25-24-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3
InChIKeyGHMYUCHQPSEJTL-UHFFFAOYSA-N
XLogP4.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
CID 78863648
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide
CID 112785601
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17390631
N-[(2-bromophenyl)methyl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 42161060
N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31457831
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide (CID 30475733) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide is CN(Cc1ccccc1Br)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide?
The InChIKey is GHMYUCHQPSEJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c1-26(14-18-9-5-6-10-19(18)23)20(28)15-29-22-25-24-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide has a molecular weight of 471.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 30475733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).