(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C23H28F3N5O2S — CID 60608761

IUPAC(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(N2CCOCC2)n1CC(F)(F)F)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C23H28F3N5O2S/c1-15(18(32)13-19-22(2,3)16-7-5-6-8-17(16)29(19)4)34-21-28-27-20(30-9-11-33-12-10-30)31(21)14-23(24,25)26/h5-8,13,15H,9-12,14H2,1-4H3/b19-13+
InChIKeyHIRUKYIQXIZKJB-CPNJWEJPSA-N
MW495.57 g/mol
LogP4.04
Rot. Bonds6

About (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 60608761) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID60608761
Molecular FormulaC23H28F3N5O2S
Molecular Weight495.57 g/mol
Exact Mass495.19
IUPAC Name(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCC(Sc1nnc(N2CCOCC2)n1CC(F)(F)F)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C23H28F3N5O2S/c1-15(18(32)13-19-22(2,3)16-7-5-6-8-17(16)29(19)4)34-21-28-27-20(30-9-11-33-12-10-30)31(21)14-23(24,25)26/h5-8,13,15H,9-12,14H2,1-4H3/b19-13+
InChIKeyHIRUKYIQXIZKJB-CPNJWEJPSA-N
XLogP4.04
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one with MolForge

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Related Compounds

(3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16585819
3-[3-(furan-2-yl)-5-[(4Z)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24652064
(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 43036991
3-[4-(2-methylpropyl)-5-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 24578063
(2S)-N-ethyl-2-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52511486
(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600723
(1Z,3S)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 93145114
(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577615
(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577673
(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600548
(1E)-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 78832438
(1Z)-3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577771

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 60608761) is (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is CC(Sc1nnc(N2CCOCC2)n1CC(F)(F)F)C(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is HIRUKYIQXIZKJB-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c1-15(18(32)13-19-22(2,3)16-7-5-6-8-17(16)29(19)4)34-21-28-27-20(30-9-11-33-12-10-30)31(21)14-23(24,25)26/h5-8,13,15H,9-12,14H2,1-4H3/b19-13+.
What are the key properties of (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 495.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-[[5-morpholin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 60608761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).