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

C19H19BrN4O2S — CID 3912696

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H19BrN4O2S/c1-12-9-15(20)10-16(17(12)26-3)18(25)23-24-13(2)21-22-19(24)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyWEOWNJURTHLNLJ-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.34
Rot. Bonds6

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

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 3912696) 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)-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID3912696
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C19H19BrN4O2S/c1-12-9-15(20)10-16(17(12)26-3)18(25)23-24-13(2)21-22-19(24)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyWEOWNJURTHLNLJ-UHFFFAOYSA-N
XLogP4.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.34
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)-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide (CID 3912696) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is WEOWNJURTHLNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-12-9-15(20)10-16(17(12)26-3)18(25)23-24-13(2)21-22-19(24)27-11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 447.36 g/mol, XLogP of 4.34, 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)-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3912696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).