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

C16H18BrN5O3S — CID 16587589

IUPACN-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H18BrN5O3S/c17-12-8-11(22(24)25)5-6-13(12)18-15(23)9-26-16-19-14(20-21-16)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,23)(H,19,20,21)
InChIKeyBXDLNOORTOWRCU-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.94
Rot. Bonds7

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

N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16587589) has the molecular formula C16H18BrN5O3S and a molecular weight of 440.32 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16587589
Molecular FormulaC16H18BrN5O3S
Molecular Weight440.32 g/mol
Exact Mass439.03
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H18BrN5O3S/c17-12-8-11(22(24)25)5-6-13(12)18-15(23)9-26-16-19-14(20-21-16)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,23)(H,19,20,21)
InChIKeyBXDLNOORTOWRCU-UHFFFAOYSA-N
XLogP3.94
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 16587654
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16587729
N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587889
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 16961494
N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587041
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 15945326
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18158341

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16587589) is N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CC2CCCC2)n1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BXDLNOORTOWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S/c17-12-8-11(22(24)25)5-6-13(12)18-15(23)9-26-16-19-14(20-21-16)7-10-3-1-2-4-10/h5-6,8,10H,1-4,7,9H2,(H,18,23)(H,19,20,21).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.32 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16587589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).