(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate

C14H17N3O2S — CID 54318490

IUPAC(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate
SMILESCc1ccc(C)c(OC(=O)C(C)Sc2cn[nH]n2)c1C
InChIInChI=1S/C14H17N3O2S/c1-8-5-6-9(2)13(10(8)3)19-14(18)11(4)20-12-7-15-17-16-12/h5-7,11H,1-4H3,(H,15,16,17)
InChIKeySPXNXANCIRAZKB-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.82
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate

(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate (PubChem CID 54318490) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate
PubChem CID54318490
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate
SMILESCc1ccc(C)c(OC(=O)C(C)Sc2cn[nH]n2)c1C
InChIInChI=1S/C14H17N3O2S/c1-8-5-6-9(2)13(10(8)3)19-14(18)11(4)20-12-7-15-17-16-12/h5-7,11H,1-4H3,(H,15,16,17)
InChIKeySPXNXANCIRAZKB-UHFFFAOYSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate
CID 54335019
2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate
CID 54519486
N-(2-methylbutan-2-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 75379262
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306
1-(4-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43224754
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 46992231
6-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 1486219
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
methyl 2-(2H-triazol-4-yl)propanoate
CID 70394798
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
CID 112511441

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate (CID 54318490) is (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate is Cc1ccc(C)c(OC(=O)C(C)Sc2cn[nH]n2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate?
The InChIKey is SPXNXANCIRAZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-5-6-9(2)13(10(8)3)19-14(18)11(4)20-12-7-15-17-16-12/h5-7,11H,1-4H3,(H,15,16,17).
What are the key properties of (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate?
(2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate has a molecular weight of 291.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-(2H-triazol-4-ylsulfanyl)propanoate is sourced from PubChem (CID 54318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).