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

C21H23N5O2S — CID 2999718

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1
InChIInChI=1S/C21H23N5O2S/c1-15-12-25(13-16(2)28-15)19(27)14-29-21-24-23-20(17-8-10-22-11-9-17)26(21)18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3
InChIKeyWLQVDDZRPISVKF-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.06
Rot. Bonds5

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

1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2999718) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2999718
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1
InChIInChI=1S/C21H23N5O2S/c1-15-12-25(13-16(2)28-15)19(27)14-29-21-24-23-20(17-8-10-22-11-9-17)26(21)18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3
InChIKeyWLQVDDZRPISVKF-UHFFFAOYSA-N
XLogP3.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2999718) is 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC1CN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WLQVDDZRPISVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-12-25(13-16(2)28-15)19(27)14-29-21-24-23-20(17-8-10-22-11-9-17)26(21)18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 409.52 g/mol, XLogP of 3.06, 5 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-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2999718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).