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Chemical ID: 5301834

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)c3ccccc3OC

Chemical ID:

5301834

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)NC(=O)C)c3ccccc3OC

InChi [?]:

InChI=1/C21H23N5O3S/c1-4-26-20(17-7-5-6-8-18(17)29-3)24-25-21(26)30-13-19(28)23-16-11-9-15(10-12-16)22-14(2)27/h5-12H,4,13H2,1-3H3,(H,22,27)(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,22,30,2,25,26,24,27,15,17,14,18,9,20,16,13,23,28,10,4,7,19,12,5,6,3,21,11,29,8/E:(9,10)(11,12)/rA:30nCCNCNNCSCCONCCCCCCNCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s4;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8263
Area:	669.651
Solvation:	-5.91495
Coulombic:	-58.3106

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	425.505
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	2.71

Name Annotations

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

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