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

C10H11N3O3S2 — CID 115392950

IUPAC2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccsc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H11N3O3S2/c1-13-9(8-6(16-2)3-4-17-8)11-12-10(13)18-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyNQYIYHYWWNNKNQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.73
Rot. Bonds5

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

2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392950) has the molecular formula C10H11N3O3S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392950
Molecular FormulaC10H11N3O3S2
Molecular Weight285.35 g/mol
Exact Mass285.02
IUPAC Name2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccsc1-c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C10H11N3O3S2/c1-13-9(8-6(16-2)3-4-17-8)11-12-10(13)18-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyNQYIYHYWWNNKNQ-UHFFFAOYSA-N
XLogP1.73
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(3-methoxythiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431581
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
2-[[4-methyl-5-(4-methylthiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393069
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114033981
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
2-[[4-amino-5-(3-bromothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55238398
2-[[4-(2-methylpropyl)-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393130
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392950) is 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccsc1-c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NQYIYHYWWNNKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S2/c1-13-9(8-6(16-2)3-4-17-8)11-12-10(13)18-5-7(14)15/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxythiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).