2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

C19H16FN5O3S — CID 16962757

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN5O3S/c1-12(18(26)21-15-4-2-3-5-16(15)25(27)28)29-19-22-17(23-24-19)11-8-13-6-9-14(20)10-7-13/h2-12H,1H3,(H,21,26)(H,22,23,24)/b11-8+
InChIKeyLXAKRRNBIHPDKQ-DHZHZOJOSA-N
MW413.43 g/mol
LogP4.14
Rot. Bonds7

About 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 16962757) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID16962757
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN5O3S/c1-12(18(26)21-15-4-2-3-5-16(15)25(27)28)29-19-22-17(23-24-19)11-8-13-6-9-14(20)10-7-13/h2-12H,1H3,(H,21,26)(H,22,23,24)/b11-8+
InChIKeyLXAKRRNBIHPDKQ-DHZHZOJOSA-N
XLogP4.14
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.14
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-(2,5-difluorophenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518434
N-(3-chloro-4-cyanophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16620312
N-(2-fluorophenyl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17451781
N-(phenylcarbamoyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518757
(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26288000
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108907912
N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46508122
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 8680581
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (CID 16962757) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is CC(Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is LXAKRRNBIHPDKQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-12(18(26)21-15-4-2-3-5-16(15)25(27)28)29-19-22-17(23-24-19)11-8-13-6-9-14(20)10-7-13/h2-12H,1H3,(H,21,26)(H,22,23,24)/b11-8+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 413.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 16962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).