(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C25H21BrN4O3 — CID 6296479

IUPAC(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc1OC
InChIInChI=1S/C25H21BrN4O3/c1-32-23-13-3-17(15-24(23)33-2)4-14-25(31)28-20-9-11-21(12-10-20)30-22(16-27-29-30)18-5-7-19(26)8-6-18/h3-16H,1-2H3,(H,28,31)/b14-4+
InChIKeyCGNKMUFPWVERII-LNKIKWGQSA-N
MW505.37 g/mol
LogP5.37
Rot. Bonds7

About (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 6296479) has the molecular formula C25H21BrN4O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID6296479
Molecular FormulaC25H21BrN4O3
Molecular Weight505.37 g/mol
Exact Mass504.08
IUPAC Name(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc1OC
InChIInChI=1S/C25H21BrN4O3/c1-32-23-13-3-17(15-24(23)33-2)4-14-25(31)28-20-9-11-21(12-10-20)30-22(16-27-29-30)18-5-7-19(26)8-6-18/h3-16H,1-2H3,(H,28,31)/b14-4+
InChIKeyCGNKMUFPWVERII-LNKIKWGQSA-N
XLogP5.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 6139654
3-(3,4-dimethoxyphenyl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 3588432
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 5179506
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46501798

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 6296479) is (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(-n3nncc3-c3ccc(Br)cc3)cc2)cc1OC.
What is the InChIKey of (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is CGNKMUFPWVERII-LNKIKWGQSA-N. The full InChI is InChI=1S/C25H21BrN4O3/c1-32-23-13-3-17(15-24(23)33-2)4-14-25(31)28-20-9-11-21(12-10-20)30-22(16-27-29-30)18-5-7-19(26)8-6-18/h3-16H,1-2H3,(H,28,31)/b14-4+.
What are the key properties of (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 505.37 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[5-(4-bromophenyl)triazol-1-yl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6296479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).