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

C18H16BrN3O3S — CID 20896467

IUPAC2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H16BrN3O3S/c19-14-7-4-8-15(9-14)25-11-16-20-21-18(26-12-17(23)24)22(16)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,23,24)
InChIKeyZVBGMIYCBIZKSM-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.84
Rot. Bonds8

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

2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 20896467) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID20896467
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(COc2cccc(Br)c2)n1Cc1ccccc1
InChIInChI=1S/C18H16BrN3O3S/c19-14-7-4-8-15(9-14)25-11-16-20-21-18(26-12-17(23)24)22(16)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,23,24)
InChIKeyZVBGMIYCBIZKSM-UHFFFAOYSA-N
XLogP3.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.84
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]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 20896467) is 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(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]acetic acid?
The InChIKey is ZVBGMIYCBIZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-14-7-4-8-15(9-14)25-11-16-20-21-18(26-12-17(23)24)22(16)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,23,24).
What are the key properties of 2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 434.32 g/mol, XLogP of 3.84, 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]acetic acid is sourced from PubChem (CID 20896467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).