(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

C19H18FN5O3S — CID 7538253

IUPAC(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H18FN5O3S/c1-3-12-4-6-13(7-5-12)17-22-19(24-23-17)29-11(2)18(26)21-14-8-9-15(20)16(10-14)25(27)28/h4-11H,3H2,1-2H3,(H,21,26)(H,22,23,24)/t11-/m0/s1
InChIKeyCAXFYWSZNOBVOE-NSHDSACASA-N
MW415.45 g/mol
LogP4.20
Rot. Bonds7

About (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 7538253) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID7538253
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C19H18FN5O3S/c1-3-12-4-6-13(7-5-12)17-22-19(24-23-17)29-11(2)18(26)21-14-8-9-15(20)16(10-14)25(27)28/h4-11H,3H2,1-2H3,(H,21,26)(H,22,23,24)/t11-/m0/s1
InChIKeyCAXFYWSZNOBVOE-NSHDSACASA-N
XLogP4.20
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.20
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

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7914346
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (CID 7538253) is (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is CCc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is CAXFYWSZNOBVOE-NSHDSACASA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-3-12-4-6-13(7-5-12)17-22-19(24-23-17)29-11(2)18(26)21-14-8-9-15(20)16(10-14)25(27)28/h4-11H,3H2,1-2H3,(H,21,26)(H,22,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 415.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 7538253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).