2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid

C13H15N3O2S — CID 107461358

IUPAC2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
SMILESCc1ccc(SCCn2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H15N3O2S/c1-10-2-4-12(5-3-10)19-7-6-16-9-11(14-15-16)8-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyJQDSITUOUHWFBE-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds6

About 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid

2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid (PubChem CID 107461358) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
PubChem CID107461358
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
SMILESCc1ccc(SCCn2cc(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H15N3O2S/c1-10-2-4-12(5-3-10)19-7-6-16-9-11(14-15-16)8-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyJQDSITUOUHWFBE-UHFFFAOYSA-N
XLogP2.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
CID 66191990
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
CID 62400086
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]acetic acid
CID 107461395
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid (CID 107461358) is 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid is Cc1ccc(SCCn2cc(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid?
The InChIKey is JQDSITUOUHWFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-10-2-4-12(5-3-10)19-7-6-16-9-11(14-15-16)8-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid?
2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).