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Chemical ID: 5540040

C=CCn1c(nnc1SCC(=O)c2ccccc2)COc3ccccc3c4ccccc4

Chemical ID:

5540040

Name [?]:

2-[[4-allyl-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone

SMILES [?]:

C=CCn1c(nnc1SCC(=O)c2ccccc2)COc3ccccc3c4ccccc4

InChi [?]:

InChI=1/C26H23N3O2S/c1-2-17-29-25(27-28-26(29)32-19-23(30)21-13-7-4-8-14-21)18-31-24-16-10-9-15-22(24)20-11-5-3-6-12-20/h2-16H,1,17-19H2

InChi Info:

AuxInfo=1/0/N:1,2,30,16,29,31,15,17,24,23,28,32,14,18,25,22,3,19,10,27,13,26,11,21,5,8,6,7,4,12,20,9/E:(5,6)(7,8)(11,12)(13,14)/rA:32nCCCNCNNCSCCOCCCCCCCOCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s5;s19;s20;s21;d22;s23;d24;d21s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3691
Area:	676.578
Solvation:	-4.54532
Coulombic:	-32.9765

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	441.546
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.35
LogP (Chemaxon):	5.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value