2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

C26H27N5O2S — CID 16514734

IUPAC2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCCn1c(SC(C)C(=O)N2CCOCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H27N5O2S/c1-3-31-24(28-29-26(31)34-18(2)25(32)30-13-15-33-16-14-30)21-17-23(19-9-5-4-6-10-19)27-22-12-8-7-11-20(21)22/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyCELLMKRSXRIGMM-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.52
Rot. Bonds6

About 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 16514734) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID16514734
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCCn1c(SC(C)C(=O)N2CCOCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H27N5O2S/c1-3-31-24(28-29-26(31)34-18(2)25(32)30-13-15-33-16-14-30)21-17-23(19-9-5-4-6-10-19)27-22-12-8-7-11-20(21)22/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyCELLMKRSXRIGMM-UHFFFAOYSA-N
XLogP4.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16506691
N-cyclopropyl-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17432272
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421996
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 41138346
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 7625602
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 40804022
N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 16514734) is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is CCn1c(SC(C)C(=O)N2CCOCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is CELLMKRSXRIGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-3-31-24(28-29-26(31)34-18(2)25(32)30-13-15-33-16-14-30)21-17-23(19-9-5-4-6-10-19)27-22-12-8-7-11-20(21)22/h4-12,17-18H,3,13-16H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 473.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 16514734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).