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Chemical ID: 4468245

CCn1c(nnc1SCC(=O)Nc2cccc(c2)SC)COc3ccc(cc3)C

Chemical ID:

4468245

Name [?]:

2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cccc(c2)SC)COc3ccc(cc3)C

InChi [?]:

InChI=1/C21H24N4O2S2/c1-4-25-19(13-27-17-10-8-15(2)9-11-17)23-24-21(25)29-14-20(26)22-16-6-5-7-18(12-16)28-3/h5-12H,4,13-14H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,29,20,2,15,14,16,25,27,24,28,18,21,9,26,13,23,17,4,10,7,12,5,6,3,11,22,19,8/E:(8,9)(10,11)/rA:29nCCNCNNCSCCONCCCCCCSCCOCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₂S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.522
Area:	685.888
Solvation:	-4.62525
Coulombic:	-41.2526

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	428.573
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.81
LogP (Chemaxon):	4.26

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