(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide

C17H14F3N5O4S — CID 31613825

IUPAC(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(C(F)(F)F)cn23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N5O4S/c1-9(15(26)21-12-5-4-11(29-2)7-13(12)25(27)28)30-16-23-22-14-6-3-10(8-24(14)16)17(18,19)20/h3-9H,1-2H3,(H,21,26)/t9-/m0/s1
InChIKeyKAGBRMREILCDGN-VIFPVBQESA-N
MW441.39 g/mol
LogP3.78
Rot. Bonds6

About (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide

(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide (PubChem CID 31613825) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
PubChem CID31613825
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(C(F)(F)F)cn23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N5O4S/c1-9(15(26)21-12-5-4-11(29-2)7-13(12)25(27)28)30-16-23-22-14-6-3-10(8-24(14)16)17(18,19)20/h3-9H,1-2H3,(H,21,26)/t9-/m0/s1
InChIKeyKAGBRMREILCDGN-VIFPVBQESA-N
XLogP3.78
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 46513852
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935663
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957888
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281
(2R)-2-(4-methoxy-2-nitrophenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7473538
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide (CID 31613825) is (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nnc3ccc(C(F)(F)F)cn23)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
The InChIKey is KAGBRMREILCDGN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-9(15(26)21-12-5-4-11(29-2)7-13(12)25(27)28)30-16-23-22-14-6-3-10(8-24(14)16)17(18,19)20/h3-9H,1-2H3,(H,21,26)/t9-/m0/s1.
What are the key properties of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide?
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide has a molecular weight of 441.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 31613825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).