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Chemical ID: 5441080

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3cccc(c3)OC

Chemical ID:

5441080

Name [?]:

4-[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3cccc(c3)OC

InChi [?]:

InChI=1/C20H21N5O3S/c1-3-25-19(14-5-4-6-16(11-14)28-2)23-24-20(25)29-12-17(26)22-15-9-7-13(8-10-15)18(21)27/h4-11H,3,12H2,1-2H3,(H2,21,27)(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,29,2,24,23,25,15,17,14,18,27,9,16,22,13,26,10,19,4,7,21,12,5,6,3,11,20,28,8/E:(7,8)(9,10)/rA:29nCCNCNNCSCCONCCCCCCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s4;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9064
Area:	647.775
Solvation:	-5.28798
Coulombic:	-65.538

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	411.479
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.76
LogP (Chemaxon):	2.04

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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