2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid

C16H17N5O4S — CID 72911051

IUPAC2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCOCCc1nc(CSc2nnc(C)o2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H17N5O4S/c1-10-18-19-16(25-10)26-9-14-17-13(7-8-24-2)20-21(14)12-6-4-3-5-11(12)15(22)23/h3-6H,7-9H2,1-2H3,(H,22,23)
InChIKeyGPBKMSOXWZIWRA-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.14
Rot. Bonds8

About 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid

2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 72911051) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid
PubChem CID72911051
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESCOCCc1nc(CSc2nnc(C)o2)n(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H17N5O4S/c1-10-18-19-16(25-10)26-9-14-17-13(7-8-24-2)20-21(14)12-6-4-3-5-11(12)15(22)23/h3-6H,7-9H2,1-2H3,(H,22,23)
InChIKeyGPBKMSOXWZIWRA-UHFFFAOYSA-N
XLogP2.14
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid with MolForge

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Related Compounds

2-[5-[(3-hydroxyphenyl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 72886228
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CID 5001838
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
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3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
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5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
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2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid (CID 72911051) is 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid is COCCc1nc(CSc2nnc(C)o2)n(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is GPBKMSOXWZIWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-10-18-19-16(25-10)26-9-14-17-13(7-8-24-2)20-21(14)12-6-4-3-5-11(12)15(22)23/h3-6H,7-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid?
2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 375.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 72911051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).