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

C18H17BrN4O2S — CID 3511526

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C18H17BrN4O2S/c1-12-20-21-18(26-11-13-6-4-3-5-7-13)23(12)22-17(24)15-10-14(19)8-9-16(15)25-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyHFSDFZPRTYJVOV-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.03
Rot. Bonds6

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

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide (PubChem CID 3511526) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide
PubChem CID3511526
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nn1c(C)nnc1SCc1ccccc1
InChIInChI=1S/C18H17BrN4O2S/c1-12-20-21-18(26-11-13-6-4-3-5-7-13)23(12)22-17(24)15-10-14(19)8-9-16(15)25-2/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyHFSDFZPRTYJVOV-UHFFFAOYSA-N
XLogP4.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.03
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-methoxybenzamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide (CID 3511526) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is HFSDFZPRTYJVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-12-20-21-18(26-11-13-6-4-3-5-7-13)23(12)22-17(24)15-10-14(19)8-9-16(15)25-2/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxybenzamide has a molecular weight of 433.33 g/mol, XLogP of 4.03, 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-methoxybenzamide is sourced from PubChem (CID 3511526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).