4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

C27H27N5O2S — CID 55410288

IUPAC4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESCCc1cccc(CC)c1-n1c(SCC(O)COc2ccc(C#N)cc2)nnc1-c1cccnc1
InChIInChI=1S/C27H27N5O2S/c1-3-20-7-5-8-21(4-2)25(20)32-26(22-9-6-14-29-16-22)30-31-27(32)35-18-23(33)17-34-24-12-10-19(15-28)11-13-24/h5-14,16,23,33H,3-4,17-18H2,1-2H3
InChIKeyGIYJKOLSYLPAHX-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.86
Rot. Bonds10

About 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55410288) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
PubChem CID55410288
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESCCc1cccc(CC)c1-n1c(SCC(O)COc2ccc(C#N)cc2)nnc1-c1cccnc1
InChIInChI=1S/C27H27N5O2S/c1-3-20-7-5-8-21(4-2)25(20)32-26(22-9-6-14-29-16-22)30-31-27(32)35-18-23(33)17-34-24-12-10-19(15-28)11-13-24/h5-14,16,23,33H,3-4,17-18H2,1-2H3
InChIKeyGIYJKOLSYLPAHX-UHFFFAOYSA-N
XLogP4.86
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4576102
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752
(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 52512790
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
1-(azepan-1-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2596345
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
(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547704
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (CID 55410288) is 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is CCc1cccc(CC)c1-n1c(SCC(O)COc2ccc(C#N)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is GIYJKOLSYLPAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-3-20-7-5-8-21(4-2)25(20)32-26(22-9-6-14-29-16-22)30-31-27(32)35-18-23(33)17-34-24-12-10-19(15-28)11-13-24/h5-14,16,23,33H,3-4,17-18H2,1-2H3.
What are the key properties of 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 485.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55410288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).