2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C24H19BrFN5O3S — CID 42745891

IUPAC2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19BrFN5O3S/c1-15(27-23(32)20-4-2-3-5-21(20)25)22-28-29-24(35-14-16-6-8-17(26)9-7-16)30(22)18-10-12-19(13-11-18)31(33)34/h2-13,15H,14H2,1H3,(H,27,32)
InChIKeyWSYJRPRHEJQYFJ-UHFFFAOYSA-N
MW556.42 g/mol
LogP5.86
Rot. Bonds8

About 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 42745891) has the molecular formula C24H19BrFN5O3S and a molecular weight of 556.42 g/mol. Its IUPAC name is 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID42745891
Molecular FormulaC24H19BrFN5O3S
Molecular Weight556.42 g/mol
Exact Mass555.04
IUPAC Name2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19BrFN5O3S/c1-15(27-23(32)20-4-2-3-5-21(20)25)22-28-29-24(35-14-16-6-8-17(26)9-7-16)30(22)18-10-12-19(13-11-18)31(33)34/h2-13,15H,14H2,1H3,(H,27,32)
InChIKeyWSYJRPRHEJQYFJ-UHFFFAOYSA-N
XLogP5.86
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 42745879
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42745864
1-(4-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3666577
1-(3-fluorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 5178658
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide
CID 42745877
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide
CID 42748656
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748658
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
CID 42748705
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 3990357
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3970945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 42745891) is 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1Br)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is WSYJRPRHEJQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN5O3S/c1-15(27-23(32)20-4-2-3-5-21(20)25)22-28-29-24(35-14-16-6-8-17(26)9-7-16)30(22)18-10-12-19(13-11-18)31(33)34/h2-13,15H,14H2,1H3,(H,27,32).
What are the key properties of 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 556.42 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 42745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).