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

C22H24N4O2 — CID 56524749

IUPAC(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-15(2)17-7-4-16(5-8-17)6-13-21(27)23-14-20-24-22(26-25-20)18-9-11-19(28-3)12-10-18/h4-13,15H,14H2,1-3H3,(H,23,27)(H,24,25,26)/b13-6+
InChIKeyBNUSWWZGGDHRDY-AWNIVKPZSA-N
MW376.46 g/mol
LogP3.93
Rot. Bonds7

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

(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 56524749) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID56524749
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-15(2)17-7-4-16(5-8-17)6-13-21(27)23-14-20-24-22(26-25-20)18-9-11-19(28-3)12-10-18/h4-13,15H,14H2,1-3H3,(H,23,27)(H,24,25,26)/b13-6+
InChIKeyBNUSWWZGGDHRDY-AWNIVKPZSA-N
XLogP3.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56524142
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
(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
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
3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
CID 56524321
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
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
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 56524749) is (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is COc1ccc(-c2n[nH]c(CNC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is BNUSWWZGGDHRDY-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(2)17-7-4-16(5-8-17)6-13-21(27)23-14-20-24-22(26-25-20)18-9-11-19(28-3)12-10-18/h4-13,15H,14H2,1-3H3,(H,23,27)(H,24,25,26)/b13-6+.
What are the key properties of (E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 376.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 56524749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).