2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14N4O3S — CID 60650050

IUPAC2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-c1nnc(SCC(=O)O)n1N
InChIInChI=1S/C12H14N4O3S/c1-7-3-4-9(19-2)8(5-7)11-14-15-12(16(11)13)20-6-10(17)18/h3-5H,6,13H2,1-2H3,(H,17,18)
InChIKeyOWFRIZXCTVZMNB-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.15
Rot. Bonds5

About 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 60650050) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID60650050
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-c1nnc(SCC(=O)O)n1N
InChIInChI=1S/C12H14N4O3S/c1-7-3-4-9(19-2)8(5-7)11-14-15-12(16(11)13)20-6-10(17)18/h3-5H,6,13H2,1-2H3,(H,17,18)
InChIKeyOWFRIZXCTVZMNB-UHFFFAOYSA-N
XLogP1.15
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2478967
2-[[4-amino-5-(5-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63048790
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2485902
2-[[5-(furan-2-yl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50961940
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 4909434
2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50968932
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7743103

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 60650050) is 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(C)cc1-c1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OWFRIZXCTVZMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-3-4-9(19-2)8(5-7)11-14-15-12(16(11)13)20-6-10(17)18/h3-5H,6,13H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 60650050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).