(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C20H21N5O4S — CID 56524142

IUPAC(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5O4S/c1-21-30(27,28)17-10-3-14(4-11-17)5-12-19(26)22-13-18-23-20(25-24-18)15-6-8-16(29-2)9-7-15/h3-12,21H,13H2,1-2H3,(H,22,26)(H,23,24,25)/b12-5+
InChIKeyJBZJIBKMCOXSJH-LFYBBSHMSA-N
MW427.49 g/mol
LogP1.72
Rot. Bonds8

About (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 56524142) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID56524142
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5O4S/c1-21-30(27,28)17-10-3-14(4-11-17)5-12-19(26)22-13-18-23-20(25-24-18)15-6-8-16(29-2)9-7-15/h3-12,21H,13H2,1-2H3,(H,22,26)(H,23,24,25)/b12-5+
InChIKeyJBZJIBKMCOXSJH-LFYBBSHMSA-N
XLogP1.72
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 56524749
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 41287870
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
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
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119776095
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 56524142) is (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1.
What is the InChIKey of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is JBZJIBKMCOXSJH-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-21-30(27,28)17-10-3-14(4-11-17)5-12-19(26)22-13-18-23-20(25-24-18)15-6-8-16(29-2)9-7-15/h3-12,21H,13H2,1-2H3,(H,22,26)(H,23,24,25)/b12-5+.
What are the key properties of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 427.49 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56524142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).