2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17BrN4O2S — CID 20896465

IUPAC2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H17BrN4O2S/c19-14-7-4-8-15(9-14)25-11-17-21-22-18(26-12-16(20)24)23(17)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H2,20,24)
InChIKeyCYRGSEPVORIGCJ-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.25
Rot. Bonds8

About 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 20896465) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID20896465
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H17BrN4O2S/c19-14-7-4-8-15(9-14)25-11-17-21-22-18(26-12-16(20)24)23(17)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H2,20,24)
InChIKeyCYRGSEPVORIGCJ-UHFFFAOYSA-N
XLogP3.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 20896465) is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CYRGSEPVORIGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c19-14-7-4-8-15(9-14)25-11-17-21-22-18(26-12-16(20)24)23(17)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H2,20,24).
What are the key properties of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 433.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 20896465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).