3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C15H17BrN4O — CID 77045829

IUPAC3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)Cc2n[nH]c(C)n2)c(Br)c1
InChIInChI=1S/C15H17BrN4O/c1-10-4-5-12(13(16)8-10)6-7-15(21)20(3)9-14-17-11(2)18-19-14/h4-8H,9H2,1-3H3,(H,17,18,19)
InChIKeyOJCAOTDFDIGYSG-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.86
Rot. Bonds4

About 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 77045829) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID77045829
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)Cc2n[nH]c(C)n2)c(Br)c1
InChIInChI=1S/C15H17BrN4O/c1-10-4-5-12(13(16)8-10)6-7-15(21)20(3)9-14-17-11(2)18-19-14/h4-8H,9H2,1-3H3,(H,17,18,19)
InChIKeyOJCAOTDFDIGYSG-UHFFFAOYSA-N
XLogP2.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 77045829) is 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)N(C)Cc2n[nH]c(C)n2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is OJCAOTDFDIGYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-10-4-5-12(13(16)8-10)6-7-15(21)20(3)9-14-17-11(2)18-19-14/h4-8H,9H2,1-3H3,(H,17,18,19).
What are the key properties of 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 349.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 77045829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).