1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H29N5O2S — CID 16526620

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)CC(C)O1
InChIInChI=1S/C24H29N5O2S/c1-16(2)20-9-5-6-10-21(20)29-23(19-8-7-11-25-12-19)26-27-24(29)32-15-22(30)28-13-17(3)31-18(4)14-28/h5-12,16-18H,13-15H2,1-4H3
InChIKeyWFJWPOUAZQZFQX-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.18
Rot. Bonds6

About 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16526620) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16526620
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)CC(C)O1
InChIInChI=1S/C24H29N5O2S/c1-16(2)20-9-5-6-10-21(20)29-23(19-8-7-11-25-12-19)26-27-24(29)32-15-22(30)28-13-17(3)31-18(4)14-28/h5-12,16-18H,13-15H2,1-4H3
InChIKeyWFJWPOUAZQZFQX-UHFFFAOYSA-N
XLogP4.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2547495
1-(4-methylpiperidin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526619
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
1-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3423474
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521007

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16526620) is 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WFJWPOUAZQZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16(2)20-9-5-6-10-21(20)29-23(19-8-7-11-25-12-19)26-27-24(29)32-15-22(30)28-13-17(3)31-18(4)14-28/h5-12,16-18H,13-15H2,1-4H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 451.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16526620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).