2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

C20H21N5O2S — CID 1456024

IUPAC2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N5O2S/c26-18(24-10-12-27-13-11-24)15-28-20-23-22-19(17-8-4-5-9-21-17)25(20)14-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyWSOPSHUGKXDBQS-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.34
Rot. Bonds6

About 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1456024) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1456024
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C20H21N5O2S/c26-18(24-10-12-27-13-11-24)15-28-20-23-22-19(17-8-4-5-9-21-17)25(20)14-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyWSOPSHUGKXDBQS-UHFFFAOYSA-N
XLogP2.34
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 1456024) is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCOCC1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is WSOPSHUGKXDBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-18(24-10-12-27-13-11-24)15-28-20-23-22-19(17-8-4-5-9-21-17)25(20)14-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 395.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1456024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).