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Chemical ID: 7301031

CCOc1ccc(cc1)C(=O)CSc2nnc(n2CCOC)c3cccc(c3)C

Chemical ID:

7301031

Name [?]:

1-(4-ethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

CCOc1ccc(cc1)C(=O)CSc2nnc(n2CCOC)c3cccc(c3)C

InChi [?]:

InChI=1/C22H25N3O3S/c1-4-28-19-10-8-17(9-11-19)20(26)15-29-22-24-23-21(25(22)12-13-27-3)18-7-5-6-16(2)14-18/h5-11,14H,4,12-13,15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,22,2,25,26,24,6,8,5,9,19,20,28,12,27,7,23,4,10,17,14,16,15,18,11,21,3,13/E:(8,9)(10,11)/rA:29nCCOCCCCCCCOCSCNNCNCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s21;s17;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₃S
All Atoms:	54
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4376
Area:	663.215
Solvation:	-5.1428
Coulombic:	-37.3334

Bond Count [?]

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

Chemical Properties

Molecular Weight:	411.518
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.7
LogP (Chemaxon):	3.67

Name Annotations

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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