(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide

C19H17BrN4O2 — CID 55856398

IUPAC(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C19H17BrN4O2/c1-26-17-9-8-16(20)11-15(17)7-10-18(25)22-19-21-13-24(23-19)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23,25)/b10-7+
InChIKeyABKKSZCPWPBNMI-JXMROGBWSA-N
MW413.28 g/mol
LogP3.75
Rot. Bonds6

About (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide

(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 55856398) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
PubChem CID55856398
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C19H17BrN4O2/c1-26-17-9-8-16(20)11-15(17)7-10-18(25)22-19-21-13-24(23-19)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23,25)/b10-7+
InChIKeyABKKSZCPWPBNMI-JXMROGBWSA-N
XLogP3.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide
CID 49183838
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
3-(5-bromo-2-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772234

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide (CID 55856398) is (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is ABKKSZCPWPBNMI-JXMROGBWSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-26-17-9-8-16(20)11-15(17)7-10-18(25)22-19-21-13-24(23-19)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23,25)/b10-7+.
What are the key properties of (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide?
(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 413.28 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55856398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).