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Chemical ID: 3861453

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

3861453

Name [?]:

N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C21H22N4O4S/c1-14-4-3-5-16(10-14)29-12-19-23-24-21(25(19)2)30-13-20(26)22-15-6-7-17-18(11-15)28-9-8-27-17/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,15,4,3,5,22,23,29,28,7,26,9,17,2,21,6,24,25,10,18,13,20,11,12,14,19,30,27,8,16/rA:30nCCCCCCCOCCNNCNCSCCONCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6769
Area:	665.832
Solvation:	-5.96891
Coulombic:	-55.6465

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.49
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.27
LogP (Chemaxon):	2.57

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

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Chemical Mix	Source	External ID	Descriptor	Value