3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one

C22H25N5O2S — CID 36568357

IUPAC3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
SMILESCCc1cccc(CC)c1-n1c(SCCN2CCOC2=O)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5O2S/c1-3-16-7-5-8-17(4-2)19(16)27-20(18-9-6-10-23-15-18)24-25-21(27)30-14-12-26-11-13-29-22(26)28/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyKOWFHKBFXCDHSC-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.00
Rot. Bonds8

About 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one

3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 36568357) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
PubChem CID36568357
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
SMILESCCc1cccc(CC)c1-n1c(SCCN2CCOC2=O)nnc1-c1cccnc1
InChIInChI=1S/C22H25N5O2S/c1-3-16-7-5-8-17(4-2)19(16)27-20(18-9-6-10-23-15-18)24-25-21(27)30-14-12-26-11-13-29-22(26)28/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyKOWFHKBFXCDHSC-UHFFFAOYSA-N
XLogP4.00
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
1-(azepan-1-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2596345
6-amino-5-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3497540
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4576102
[4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971167
N-(1,3-benzodioxol-5-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2435094
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
3-tert-butyl-5-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31530138
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 16526635
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40942622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one (CID 36568357) is 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one is CCc1cccc(CC)c1-n1c(SCCN2CCOC2=O)nnc1-c1cccnc1.
What is the InChIKey of 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is KOWFHKBFXCDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-16-7-5-8-17(4-2)19(16)27-20(18-9-6-10-23-15-18)24-25-21(27)30-14-12-26-11-13-29-22(26)28/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 36568357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).