1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

C23H26ClN5O3S — CID 24580362

IUPAC1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCC(O)COc2ccc(Cl)cc2)n1-c1cccnc1
InChIInChI=1S/C23H26ClN5O3S/c24-17-7-9-20(10-8-17)32-15-19(30)16-33-23-27-26-21(29(23)18-5-4-11-25-13-18)14-28-12-3-1-2-6-22(28)31/h4-5,7-11,13,19,30H,1-3,6,12,14-16H2
InChIKeyUCIKXVUVFBBMFR-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.75
Rot. Bonds9

About 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 24580362) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID24580362
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nnc(SCC(O)COc2ccc(Cl)cc2)n1-c1cccnc1
InChIInChI=1S/C23H26ClN5O3S/c24-17-7-9-20(10-8-17)32-15-19(30)16-33-23-27-26-21(29(23)18-5-4-11-25-13-18)14-28-12-3-1-2-6-22(28)31/h4-5,7-11,13,19,30H,1-3,6,12,14-16H2
InChIKeyUCIKXVUVFBBMFR-UHFFFAOYSA-N
XLogP3.75
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 43038908
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41178013
N-cyclohexyl-N-methyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24580352
N,N-dimethyl-2-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 24580341
1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 17480909
1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55410396
(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
1-(4-chlorophenoxy)-3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573828
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 2997774
(2R)-1-(2-tert-butylphenoxy)-3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352057
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 24580362) is 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nnc(SCC(O)COc2ccc(Cl)cc2)n1-c1cccnc1.
What is the InChIKey of 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is UCIKXVUVFBBMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c24-17-7-9-20(10-8-17)32-15-19(30)16-33-23-27-26-21(29(23)18-5-4-11-25-13-18)14-28-12-3-1-2-6-22(28)31/h4-5,7-11,13,19,30H,1-3,6,12,14-16H2.
What are the key properties of 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 488.01 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 24580362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).