methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate

C12H13N3O3S — CID 96525701

IUPACmethyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnnc2[S@@](C)=O)cc1
InChIInChI=1S/C12H13N3O3S/c1-18-11(16)10-5-3-9(4-6-10)7-15-8-13-14-12(15)19(2)17/h3-6,8H,7H2,1-2H3/t19-/m1/s1
InChIKeyLFQOTKQIPKKYGU-LJQANCHMSA-N
MW279.32 g/mol
LogP0.85
Rot. Bonds4

About methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate

methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate (PubChem CID 96525701) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
PubChem CID96525701
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnnc2[S@@](C)=O)cc1
InChIInChI=1S/C12H13N3O3S/c1-18-11(16)10-5-3-9(4-6-10)7-15-8-13-14-12(15)19(2)17/h3-6,8H,7H2,1-2H3/t19-/m1/s1
InChIKeyLFQOTKQIPKKYGU-LJQANCHMSA-N
XLogP0.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-methylsulfinylbenzoate
CID 14089753
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
methyl 4-[(2-tert-butyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoate
CID 138048297
methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate
CID 79102044
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate (CID 96525701) is methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnnc2[S@@](C)=O)cc1.
What is the InChIKey of methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate?
The InChIKey is LFQOTKQIPKKYGU-LJQANCHMSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-18-11(16)10-5-3-9(4-6-10)7-15-8-13-14-12(15)19(2)17/h3-6,8H,7H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate?
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate has a molecular weight of 279.32 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate is sourced from PubChem (CID 96525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).