5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid

C11H11N3O3S2 — CID 139449108

IUPAC5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCS(=O)c1ccc(CSc2n[nH]nc2C(=O)O)cc1
InChIInChI=1S/C11H11N3O3S2/c1-19(17)8-4-2-7(3-5-8)6-18-10-9(11(15)16)12-14-13-10/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyLCMHYMKKRAIGRI-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.53
Rot. Bonds5

About 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid

5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449108) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449108
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESCS(=O)c1ccc(CSc2n[nH]nc2C(=O)O)cc1
InChIInChI=1S/C11H11N3O3S2/c1-19(17)8-4-2-7(3-5-8)6-18-10-9(11(15)16)12-14-13-10/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyLCMHYMKKRAIGRI-UHFFFAOYSA-N
XLogP1.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-ethylsulfonylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 161166787
5-[[4-(4-methylsulfanylphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449141
5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
CID 139449148
4-benzylsulfanylquinazoline-2-carboxylic acid
CID 62406567
N-ethyl-N-methyl-2-(4-methylsulfinylphenyl)acetamide
CID 142909549
5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873777
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
1-methylsulfinyl-4-(4-methylsulfinylphenyl)sulfanylbenzene
CID 85215242
ethane;1-fluoro-4-methylsulfinylbenzene
CID 144882301
5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
CID 153026441
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107063827

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449108) is 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid is CS(=O)c1ccc(CSc2n[nH]nc2C(=O)O)cc1.
What is the InChIKey of 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is LCMHYMKKRAIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-19(17)8-4-2-7(3-5-8)6-18-10-9(11(15)16)12-14-13-10/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfinylphenyl)methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).