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Chemical ID: 3873809

Chemical ID:

3873809

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)N)c3ccccc3

InChi [?]:

InChI=1/C18H18N4O2S/c1-2-24-15-10-8-14(9-11-15)22-17(13-6-4-3-5-7-13)20-21-18(22)25-12-16(19)23/h3-11H,2,12H2,1H3,(H2,19,23)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,21,25,6,8,5,9,16,20,7,4,17,11,14,19,12,13,10,18,3,15/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCOCCCCCCNCNNCSCCONCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s11;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2299
Area:	566.275
Solvation:	-3.92695
Coulombic:	-45.7804

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	354.427
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.35
LogP (Chemaxon):	2.39

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