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

C20H24BrN5OS — CID 4771392

IUPACN-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN5OS/c21-16-3-1-13(2-4-16)19-24-25-20(26(19)22)28-10-17(27)23-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15,18H,5-10,22H2,(H,23,27)
InChIKeyYSHQZBNGWKNGHU-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.45
Rot. Bonds5

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

N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4771392) has the molecular formula C20H24BrN5OS and a molecular weight of 462.42 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4771392
Molecular FormulaC20H24BrN5OS
Molecular Weight462.42 g/mol
Exact Mass461.09
IUPAC NameN-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN5OS/c21-16-3-1-13(2-4-16)19-24-25-20(26(19)22)28-10-17(27)23-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15,18H,5-10,22H2,(H,23,27)
InChIKeyYSHQZBNGWKNGHU-UHFFFAOYSA-N
XLogP3.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 118047591
N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7170318
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1233840
N-(2-adamantyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112774274
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]acetamide
CID 55317857
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 126106395
3-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047526
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7369444
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
N-(2-adamantyl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7442692

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4771392) is N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Nn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)nnc1-c1ccc(Br)cc1.
What is the InChIKey of N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YSHQZBNGWKNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5OS/c21-16-3-1-13(2-4-16)19-24-25-20(26(19)22)28-10-17(27)23-18-14-6-11-5-12(8-14)9-15(18)7-11/h1-4,11-12,14-15,18H,5-10,22H2,(H,23,27).
What are the key properties of N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4771392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).