N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide

C18H16Br2N4O2S — CID 3538656

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C18H16Br2N4O2S/c1-11-21-22-18(27-10-12-6-4-3-5-7-12)24(11)23-17(25)14-8-13(19)9-15(20)16(14)26-2/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyUFNHJPPWSRRIGQ-UHFFFAOYSA-N
MW512.23 g/mol
LogP4.80
Rot. Bonds6

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

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide (PubChem CID 3538656) has the molecular formula C18H16Br2N4O2S and a molecular weight of 512.23 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide
PubChem CID3538656
Molecular FormulaC18H16Br2N4O2S
Molecular Weight512.23 g/mol
Exact Mass509.94
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C18H16Br2N4O2S/c1-11-21-22-18(27-10-12-6-4-3-5-7-12)24(11)23-17(25)14-8-13(19)9-15(20)16(14)26-2/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyUFNHJPPWSRRIGQ-UHFFFAOYSA-N
XLogP4.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide (CID 3538656) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide?
The InChIKey is UFNHJPPWSRRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N4O2S/c1-11-21-22-18(27-10-12-6-4-3-5-7-12)24(11)23-17(25)14-8-13(19)9-15(20)16(14)26-2/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3,5-dibromo-2-methoxybenzamide has a molecular weight of 512.23 g/mol, XLogP of 4.80, 6 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)-3,5-dibromo-2-methoxybenzamide is sourced from PubChem (CID 3538656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).