ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate

C25H24N4O2S — CID 2174465

IUPACethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)cc(C)nc1C
InChIInChI=1S/C25H24N4O2S/c1-4-31-24(30)23-18(3)26-17(2)15-21(23)32-25-28-27-22(16-19-11-7-5-8-12-19)29(25)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3
InChIKeyGWCHZBVCUDADOY-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.20
Rot. Bonds7

About ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate

ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate (PubChem CID 2174465) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate
PubChem CID2174465
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Nameethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)cc(C)nc1C
InChIInChI=1S/C25H24N4O2S/c1-4-31-24(30)23-18(3)26-17(2)15-21(23)32-25-28-27-22(16-19-11-7-5-8-12-19)29(25)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3
InChIKeyGWCHZBVCUDADOY-UHFFFAOYSA-N
XLogP5.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate (CID 2174465) is ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1c(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)cc(C)nc1C.
What is the InChIKey of ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is GWCHZBVCUDADOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-4-31-24(30)23-18(3)26-17(2)15-21(23)32-25-28-27-22(16-19-11-7-5-8-12-19)29(25)20-13-9-6-10-14-20/h5-15H,4,16H2,1-3H3.
What are the key properties of ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate?
ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 2174465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).