1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H18F2N4O2S — CID 8838290

IUPAC1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(F)c(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C16H18F2N4O2S/c1-2-22-15(21-5-7-24-8-6-21)19-20-16(22)25-10-14(23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNLHZKBDAWVURCL-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.39
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8838290) has the molecular formula C16H18F2N4O2S and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8838290
Molecular FormulaC16H18F2N4O2S
Molecular Weight368.41 g/mol
Exact Mass368.11
IUPAC Name1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(F)c(F)c2)nnc1N1CCOCC1
InChIInChI=1S/C16H18F2N4O2S/c1-2-22-15(21-5-7-24-8-6-21)19-20-16(22)25-10-14(23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNLHZKBDAWVURCL-UHFFFAOYSA-N
XLogP2.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-chlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8838332
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 17405602
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8838312
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8838379
N'-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 8838351
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8838270
4-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8905024
4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78815295
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838182
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51209899

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8838290) is 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(F)c(F)c2)nnc1N1CCOCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NLHZKBDAWVURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S/c1-2-22-15(21-5-7-24-8-6-21)19-20-16(22)25-10-14(23)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 368.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8838290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).