[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

C15H14ClF3N4O2S — CID 11350292

IUPAC[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2S/c16-11-3-1-10(2-4-11)12-20-13(26-9-15(17,18)19)23(21-12)14(24)22-5-7-25-8-6-22/h1-4H,5-9H2
InChIKeyAZPOPHJZULEYCZ-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.55
Rot. Bonds3

About [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (PubChem CID 11350292) has the molecular formula C15H14ClF3N4O2S and a molecular weight of 406.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
PubChem CID11350292
Molecular FormulaC15H14ClF3N4O2S
Molecular Weight406.82 g/mol
Exact Mass406.05
IUPAC Name[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2S/c16-11-3-1-10(2-4-11)12-20-13(26-9-15(17,18)19)23(21-12)14(24)22-5-7-25-8-6-22/h1-4H,5-9H2
InChIKeyAZPOPHJZULEYCZ-UHFFFAOYSA-N
XLogP3.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11188905
(5-(methylthio)-3-p-tolyl-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11209350
(3-(4-chlorophenyl)-5-(hexylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11235216
(3-(4-chlorophenyl)-5-(cyclopropylmethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11268904
3-(4-chlorophenyl)-N,N-dimethyl-5-(propylthio)-1H-1,2,4-triazole-1-carboxamide
CID 11290299
[3-(4-Chloro-phenyl)-5-hexylsulfanyl-[1,2,4]triazol-1-yl]-piperidin-1-yl-methanone
CID 11304331
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11359651

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (CID 11350292) is [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AZPOPHJZULEYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2S/c16-11-3-1-10(2-4-11)12-20-13(26-9-15(17,18)19)23(21-12)14(24)22-5-7-25-8-6-22/h1-4H,5-9H2.
What are the key properties of [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
[3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone has a molecular weight of 406.82 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11350292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).