2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone

C25H31N5O2S — CID 41351054

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCO[C@H](C)C3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H31N5O2S/c1-4-28(5-2)21-13-11-20(12-14-21)24-26-27-25(30(24)22-9-7-6-8-10-22)33-18-23(31)29-15-16-32-19(3)17-29/h6-14,19H,4-5,15-18H2,1-3H3/t19-/m1/s1
InChIKeyKKLLUEADDFMDPX-LJQANCHMSA-N
MW465.62 g/mol
LogP4.12
Rot. Bonds8

About 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone

2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone (PubChem CID 41351054) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
PubChem CID41351054
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCO[C@H](C)C3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H31N5O2S/c1-4-28(5-2)21-13-11-20(12-14-21)24-26-27-25(30(24)22-9-7-6-8-10-22)33-18-23(31)29-15-16-32-19(3)17-29/h6-14,19H,4-5,15-18H2,1-3H3/t19-/m1/s1
InChIKeyKKLLUEADDFMDPX-LJQANCHMSA-N
XLogP4.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55479793
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 18130669
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7841263
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675329
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 41081753
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone (CID 41351054) is 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCO[C@H](C)C3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is KKLLUEADDFMDPX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-28(5-2)21-13-11-20(12-14-21)24-26-27-25(30(24)22-9-7-6-8-10-22)33-18-23(31)29-15-16-32-19(3)17-29/h6-14,19H,4-5,15-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 465.62 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 41351054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).