N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H19ClN4OS — CID 2977584

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2
InChIInChI=1S/C17H19ClN4OS/c18-13-5-3-11(4-6-13)16-20-17(22-21-16)24-9-15(23)19-14-8-10-1-2-12(14)7-10/h3-6,10,12,14H,1-2,7-9H2,(H,19,23)(H,20,21,22)
InChIKeyCHWABAWPEQSGGM-UHFFFAOYSA-N
MW362.89 g/mol
LogP3.52
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2977584) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2977584
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2
InChIInChI=1S/C17H19ClN4OS/c18-13-5-3-11(4-6-13)16-20-17(22-21-16)24-9-15(23)19-14-8-10-1-2-12(14)7-10/h3-6,10,12,14H,1-2,7-9H2,(H,19,23)(H,20,21,22)
InChIKeyCHWABAWPEQSGGM-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11932267
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 35989150
N-cyclooctyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5019410
N-cycloheptyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3906065
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 7393177
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 11901347
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 7030170
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 21381112
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124834358

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2977584) is N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CHWABAWPEQSGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c18-13-5-3-11(4-6-13)16-20-17(22-21-16)24-9-15(23)19-14-8-10-1-2-12(14)7-10/h3-6,10,12,14H,1-2,7-9H2,(H,19,23)(H,20,21,22).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.89 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2977584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).