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Chemical ID: 7521837

Cn1c(nnc1SCC(=O)c2ccccc2)C(CO)NC(=O)c3ccccc3

Chemical ID:

7521837

Name [?]:

N-[2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-ethyl]benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccccc2)C(CO)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C20H20N4O3S/c1-24-18(16(12-25)21-19(27)15-10-6-3-7-11-15)22-23-20(24)28-13-17(26)14-8-4-2-5-9-14/h2-11,16,25H,12-13H2,1H3,(H,21,27)

InChi Info:

AuxInfo=1/1/N:1,14,26,13,15,25,27,12,16,24,28,18,8,11,23,17,9,3,21,6,20,4,5,2,19,10,22,7/E:(4,5)(6,7)(8,9)(10,11)/rA:28cCNCNNCSCCOCCCCCCCCONCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₃S
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	11.018
Area:	637.155
Solvation:	-4.91087
Coulombic:	-60.2945

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.68
LogP (Chemaxon):	None

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