N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H21BrN4OS — CID 46822684

IUPACN-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN4OS/c1-11(12-4-6-14(19)7-5-12)20-16(24)10-25-18-22-21-17(13-2-3-13)23(18)15-8-9-15/h4-7,11,13,15H,2-3,8-10H2,1H3,(H,20,24)
InChIKeyNZZLGMHMTVMPHZ-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.22
Rot. Bonds7

About N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46822684) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46822684
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN4OS/c1-11(12-4-6-14(19)7-5-12)20-16(24)10-25-18-22-21-17(13-2-3-13)23(18)15-8-9-15/h4-7,11,13,15H,2-3,8-10H2,1H3,(H,20,24)
InChIKeyNZZLGMHMTVMPHZ-UHFFFAOYSA-N
XLogP4.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657
N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9325831
N-[1-(4-bromophenyl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46826333
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7427013
N-[1-(1-adamantyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18776566
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9026327
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 9451251
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8722781
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46822684) is N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(NC(=O)CSc1nnc(C2CC2)n1C1CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NZZLGMHMTVMPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-11(12-4-6-14(19)7-5-12)20-16(24)10-25-18-22-21-17(13-2-3-13)23(18)15-8-9-15/h4-7,11,13,15H,2-3,8-10H2,1H3,(H,20,24).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 421.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46822684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).