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

C20H18Br2N4O2S — CID 4273193

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C20H18Br2N4O2S/c1-13-23-24-20(29-12-14-6-4-3-5-7-14)26(13)25-18(27)9-8-15-10-16(21)11-17(22)19(15)28-2/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyZMNILJAALQBRLG-UHFFFAOYSA-N
MW538.27 g/mol
LogP5.20
Rot. Bonds7

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

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 4273193) has the molecular formula C20H18Br2N4O2S and a molecular weight of 538.27 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
PubChem CID4273193
Molecular FormulaC20H18Br2N4O2S
Molecular Weight538.27 g/mol
Exact Mass535.95
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C20H18Br2N4O2S/c1-13-23-24-20(29-12-14-6-4-3-5-7-14)26(13)25-18(27)9-8-15-10-16(21)11-17(22)19(15)28-2/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyZMNILJAALQBRLG-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.27
LogP ≤ 55.20
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 N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 4273193) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nn1c(C)nnc1SCc1ccccc1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZMNILJAALQBRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O2S/c1-13-23-24-20(29-12-14-6-4-3-5-7-14)26(13)25-18(27)9-8-15-10-16(21)11-17(22)19(15)28-2/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 538.27 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4273193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).