N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H19N5O4S — CID 56524289

IUPACN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H19N5O4S/c1-12(29-16-9-5-14(6-10-16)24(26)27)19(25)20-11-17-21-18(23-22-17)13-3-7-15(28-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyXVCYBOVLRYUITB-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.19
Rot. Bonds8

About N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 56524289) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID56524289
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H19N5O4S/c1-12(29-16-9-5-14(6-10-16)24(26)27)19(25)20-11-17-21-18(23-22-17)13-3-7-15(28-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyXVCYBOVLRYUITB-UHFFFAOYSA-N
XLogP3.19
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
CID 56827489
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
2-(4-methoxyphenyl)sulfanyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]propanamide
CID 126808990
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 56524289) is N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide is COc1ccc(-c2n[nH]c(CNC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is XVCYBOVLRYUITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-12(29-16-9-5-14(6-10-16)24(26)27)19(25)20-11-17-21-18(23-22-17)13-3-7-15(28-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 413.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 56524289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).