3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide

C14H14Br2N4O2S — CID 3631080

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C14H14Br2N4O2S/c1-8-17-18-14(23-3)20(8)19-12(21)5-4-9-6-10(15)7-11(16)13(9)22-2/h4-7H,1-3H3,(H,19,21)
InChIKeyHJJXVBJNJGFQLI-UHFFFAOYSA-N
MW462.17 g/mol
LogP3.63
Rot. Bonds5

About 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide (PubChem CID 3631080) has the molecular formula C14H14Br2N4O2S and a molecular weight of 462.17 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
PubChem CID3631080
Molecular FormulaC14H14Br2N4O2S
Molecular Weight462.17 g/mol
Exact Mass459.92
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C14H14Br2N4O2S/c1-8-17-18-14(23-3)20(8)19-12(21)5-4-9-6-10(15)7-11(16)13(9)22-2/h4-7H,1-3H3,(H,19,21)
InChIKeyHJJXVBJNJGFQLI-UHFFFAOYSA-N
XLogP3.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.17
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide (CID 3631080) is 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The InChIKey is HJJXVBJNJGFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N4O2S/c1-8-17-18-14(23-3)20(8)19-12(21)5-4-9-6-10(15)7-11(16)13(9)22-2/h4-7H,1-3H3,(H,19,21).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide has a molecular weight of 462.17 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide is sourced from PubChem (CID 3631080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).