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Chemical ID: 5296204

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

Chemical ID:

5296204

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)Nc4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C25H22N4O3S/c1-17-7-9-18(10-8-17)24-27-28-25(29(24)20-5-3-2-4-6-20)33-16-23(30)26-19-11-12-21-22(15-19)32-14-13-31-21/h2-12,15H,13-14,16H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,3,7,4,6,25,26,32,31,29,20,2,5,24,13,27,28,21,8,11,23,9,10,12,22,33,30,19/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCNNCNCCCCCCSCCONCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6045
Area:	681.872
Solvation:	-4.44233
Coulombic:	-50.6777

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	458.533
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.15
LogP (Chemaxon):	4.49

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