N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H19BrF2N4OS — CID 42411309

IUPACN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C17H19BrF2N4OS/c18-12-7-11(19)8-13(20)16(12)22-15(25)9-26-17-21-14(23-24-17)6-5-10-3-1-2-4-10/h7-8,10H,1-6,9H2,(H,22,25)(H,21,23,24)
InChIKeyQXLNVTLJIMNDTB-UHFFFAOYSA-N
MW445.33 g/mol
LogP4.70
Rot. Bonds7

About N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42411309) has the molecular formula C17H19BrF2N4OS and a molecular weight of 445.33 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42411309
Molecular FormulaC17H19BrF2N4OS
Molecular Weight445.33 g/mol
Exact Mass444.04
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C17H19BrF2N4OS/c18-12-7-11(19)8-13(20)16(12)22-15(25)9-26-17-21-14(23-24-17)6-5-10-3-1-2-4-10/h7-8,10H,1-6,9H2,(H,22,25)(H,21,23,24)
InChIKeyQXLNVTLJIMNDTB-UHFFFAOYSA-N
XLogP4.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 39023000
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 24651919
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
N-(3-chloro-4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604616
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
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-[(2S)-5-methylhexan-2-yl]acetamide
CID 36830061
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
2-[[2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16604639

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42411309) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QXLNVTLJIMNDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4OS/c18-12-7-11(19)8-13(20)16(12)22-15(25)9-26-17-21-14(23-24-17)6-5-10-3-1-2-4-10/h7-8,10H,1-6,9H2,(H,22,25)(H,21,23,24).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 445.33 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).