N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide

C19H19BrN4O2S — CID 3384737

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN4O2S/c1-3-26-17-10-9-15(11-16(17)20)18(25)23-24-13(2)21-22-19(24)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyLIEWSDHMHFPHDF-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.42
Rot. Bonds7

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide (PubChem CID 3384737) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
PubChem CID3384737
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN4O2S/c1-3-26-17-10-9-15(11-16(17)20)18(25)23-24-13(2)21-22-19(24)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyLIEWSDHMHFPHDF-UHFFFAOYSA-N
XLogP4.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.42
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-bromo-4-ethoxybenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide (CID 3384737) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)Nn2c(C)nnc2SCc2ccccc2)cc1Br.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide?
The InChIKey is LIEWSDHMHFPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-3-26-17-10-9-15(11-16(17)20)18(25)23-24-13(2)21-22-19(24)27-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,23,25).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-bromo-4-ethoxybenzamide has a molecular weight of 447.36 g/mol, XLogP of 4.42, 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-bromo-4-ethoxybenzamide is sourced from PubChem (CID 3384737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).