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Chemical ID: 7417974

CCn1c(nnc1SCC(=O)Nc2ccccc2C(=O)c3ccccc3)c4ccccc4

Chemical ID:

7417974

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2C(=O)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C25H22N4O2S/c1-2-29-24(19-13-7-4-8-14-19)27-28-25(29)32-17-22(30)26-21-16-10-9-15-20(21)23(31)18-11-5-3-6-12-18/h3-16H,2,17H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,24,30,23,25,29,31,16,15,22,26,28,32,17,14,9,21,27,18,13,10,19,4,7,12,5,6,3,11,20,8/E:(5,6)(7,8)(11,12)(13,14)/rA:32nCCNCNNCSCCONCCCCCCCOCCCCCCCCCCCC/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;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₂S
All Atoms:	54
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5395
Area:	680.109
Solvation:	-3.46323
Coulombic:	-45.2896

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.534
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.94
LogP (Chemaxon):	5.51

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