1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate

C8H13N3O2S — CID 91662451

IUPAC1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ncn[nH]1
InChIInChI=1S/C8H13N3O2S/c1-8(2,3)6(12)13-5-14-7-9-4-10-11-7/h4H,5H2,1-3H3,(H,9,10,11)
InChIKeyYGTJWDFLCKKQCF-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.44
Rot. Bonds3

About 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate

1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 91662451) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate
PubChem CID91662451
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ncn[nH]1
InChIInChI=1S/C8H13N3O2S/c1-8(2,3)6(12)13-5-14-7-9-4-10-11-7/h4H,5H2,1-3H3,(H,9,10,11)
InChIKeyYGTJWDFLCKKQCF-UHFFFAOYSA-N
XLogP1.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate?
The IUPAC name of 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate (CID 91662451) is 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate?
The InChIKey is YGTJWDFLCKKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-8(2,3)6(12)13-5-14-7-9-4-10-11-7/h4H,5H2,1-3H3,(H,9,10,11).
What are the key properties of 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate?
1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 215.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91662451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).