2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone

C20H23N5O2S — CID 3242420

IUPAC2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-14-17(12-16-6-4-3-5-7-16)15(2)25-19(21-14)22-20(23-25)28-13-18(26)24-8-10-27-11-9-24/h3-7H,8-13H2,1-2H3
InChIKeyLPOCEWWJGVSZMS-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.28
Rot. Bonds5

About 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3242420) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3242420
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-14-17(12-16-6-4-3-5-7-16)15(2)25-19(21-14)22-20(23-25)28-13-18(26)24-8-10-27-11-9-24/h3-7H,8-13H2,1-2H3
InChIKeyLPOCEWWJGVSZMS-UHFFFAOYSA-N
XLogP2.28
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 3242420) is 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1.
What is the InChIKey of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is LPOCEWWJGVSZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-17(12-16-6-4-3-5-7-16)15(2)25-19(21-14)22-20(23-25)28-13-18(26)24-8-10-27-11-9-24/h3-7H,8-13H2,1-2H3.
What are the key properties of 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 397.50 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3242420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).