N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide

C18H17BrN4O2S — CID 3910520

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O2S/c1-13-20-21-18(26-12-14-5-3-2-4-6-14)23(13)22-17(24)11-25-16-9-7-15(19)8-10-16/h2-10H,11-12H2,1H3,(H,22,24)
InChIKeyNWHZYFRBFZJXCI-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.79
Rot. Bonds7

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide (PubChem CID 3910520) 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)-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide
PubChem CID3910520
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O2S/c1-13-20-21-18(26-12-14-5-3-2-4-6-14)23(13)22-17(24)11-25-16-9-7-15(19)8-10-16/h2-10H,11-12H2,1H3,(H,22,24)
InChIKeyNWHZYFRBFZJXCI-UHFFFAOYSA-N
XLogP3.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.79
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)-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide (CID 3910520) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide is Cc1nnc(SCc2ccccc2)n1NC(=O)COc1ccc(Br)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide?
The InChIKey is NWHZYFRBFZJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-13-20-21-18(26-12-14-5-3-2-4-6-14)23(13)22-17(24)11-25-16-9-7-15(19)8-10-16/h2-10H,11-12H2,1H3,(H,22,24).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)acetamide has a molecular weight of 433.33 g/mol, XLogP of 3.79, 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)-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 3910520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).