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

C13H15N3O4S — CID 115391760

IUPAC2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1cccc(O)c1
InChIInChI=1S/C13H15N3O4S/c1-20-6-5-16-12(9-3-2-4-10(17)7-9)14-15-13(16)21-8-11(18)19/h2-4,7,17H,5-6,8H2,1H3,(H,18,19)
InChIKeyOJNLXSQJEGNCAT-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.47
Rot. Bonds7

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

2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391760) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391760
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1cccc(O)c1
InChIInChI=1S/C13H15N3O4S/c1-20-6-5-16-12(9-3-2-4-10(17)7-9)14-15-13(16)21-8-11(18)19/h2-4,7,17H,5-6,8H2,1H3,(H,18,19)
InChIKeyOJNLXSQJEGNCAT-UHFFFAOYSA-N
XLogP1.47
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392318
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7580926
N-(2-ethyl-6-methylphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7580917
2-[[5-(5-chlorofuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106688255
2-[[5-(5-ethylfuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391826
2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300610
N-[2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 2625460
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 33018585
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7581092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391760) is 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(SCC(=O)O)nnc1-c1cccc(O)c1.
What is the InChIKey of 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OJNLXSQJEGNCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-6-5-16-12(9-3-2-4-10(17)7-9)14-15-13(16)21-8-11(18)19/h2-4,7,17H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).