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

C21H22N4O2S — CID 653264

IUPAC2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-19(24-11-13-27-14-12-24)16-28-21-23-22-20(18-9-5-2-6-10-18)25(21)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyUOBRVISWEUHLLN-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.94
Rot. Bonds6

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

2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 653264) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID653264
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-19(24-11-13-27-14-12-24)16-28-21-23-22-20(18-9-5-2-6-10-18)25(21)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChIKeyUOBRVISWEUHLLN-UHFFFAOYSA-N
XLogP2.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2570546
1-Morpholin-4-yl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
CID 7119247
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
1-Morpholin-4-yl-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 945052
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-dimethyl-acetamide
CID 651434
2-[5-Benzyl-4-(3-methoxy-propyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 654788
N-tert-Butyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 656035

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 653264) is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)N1CCOCC1.
What is the InChIKey of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is UOBRVISWEUHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-19(24-11-13-27-14-12-24)16-28-21-23-22-20(18-9-5-2-6-10-18)25(21)15-17-7-3-1-4-8-17/h1-10H,11-16H2.
What are the key properties of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 394.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 653264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).