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Chemical ID: 7424406

CCn1c(nnc1SCC(=O)Nc2ccccc2C(=O)c3ccccc3)Cc4ccccc4

Chemical ID:

7424406

Name [?]:

N-(2-benzoylphenyl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2C(=O)c3ccccc3)Cc4ccccc4

InChi [?]:

InChI=1/C26H24N4O2S/c1-2-30-23(17-19-11-5-3-6-12-19)28-29-26(30)33-18-24(31)27-22-16-10-9-15-21(22)25(32)20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,31,24,30,32,23,25,16,15,29,33,22,26,17,14,27,9,28,21,18,13,4,10,19,7,12,5,6,3,11,20,8/E:(5,6)(7,8)(11,12)(13,14)/rA:33nCCNCNNCSCCONCCCCCCCOCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s4;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₂S
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9784
Area:	710.612
Solvation:	-3.78687
Coulombic:	-44.2352

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.561
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.75
LogP (Chemaxon):	5.35

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