N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20BrClN4OS — CID 24602455

IUPACN-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H20BrClN4OS/c18-12-6-7-14(13(19)9-12)20-16(24)10-25-17-21-15(22-23-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,24)(H,21,22,23)
InChIKeyCHQIBKKVKPIMPM-UHFFFAOYSA-N
MW443.80 g/mol
LogP5.07
Rot. Bonds7

About N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24602455) has the molecular formula C17H20BrClN4OS and a molecular weight of 443.80 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24602455
Molecular FormulaC17H20BrClN4OS
Molecular Weight443.80 g/mol
Exact Mass442.02
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H20BrClN4OS/c18-12-6-7-14(13(19)9-12)20-16(24)10-25-17-21-15(22-23-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,24)(H,21,22,23)
InChIKeyCHQIBKKVKPIMPM-UHFFFAOYSA-N
XLogP5.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.80
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
N-(3-chloro-4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604616
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42411309
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 42410807
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
2-[[2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16604639
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1304646
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587784

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24602455) is N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CHQIBKKVKPIMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4OS/c18-12-6-7-14(13(19)9-12)20-16(24)10-25-17-21-15(22-23-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,20,24)(H,21,22,23).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 443.80 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24602455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).