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

C18H17N3O3S — CID 991293

IUPAC2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(25-12-16(22)23)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyLPSQKEOZEFTZDR-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.18
Rot. Bonds7

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

2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 991293) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID991293
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(25-12-16(22)23)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyLPSQKEOZEFTZDR-UHFFFAOYSA-N
XLogP3.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.18
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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 991293) is 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LPSQKEOZEFTZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-15-9-7-14(8-10-15)17-19-20-18(25-12-16(22)23)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 355.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 991293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).