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

C14H15BrN4O2S — CID 3619510

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C14H15BrN4O2S/c1-9-16-17-14(22-3)19(9)18-13(20)7-4-10-8-11(15)5-6-12(10)21-2/h4-8H,1-3H3,(H,18,20)
InChIKeyARKGUOPVYBOIQN-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.86
Rot. Bonds5

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

3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide (PubChem CID 3619510) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
PubChem CID3619510
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC
InChIInChI=1S/C14H15BrN4O2S/c1-9-16-17-14(22-3)19(9)18-13(20)7-4-10-8-11(15)5-6-12(10)21-2/h4-8H,1-3H3,(H,18,20)
InChIKeyARKGUOPVYBOIQN-UHFFFAOYSA-N
XLogP2.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.86
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-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide (CID 3619510) is 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nn1c(C)nnc1SC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
The InChIKey is ARKGUOPVYBOIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-9-16-17-14(22-3)19(9)18-13(20)7-4-10-8-11(15)5-6-12(10)21-2/h4-8H,1-3H3,(H,18,20).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide has a molecular weight of 383.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)prop-2-enamide is sourced from PubChem (CID 3619510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).