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Chemical ID: 7265357

Cc1ccc(c(c1)C)n2c(nnc2SCC(=O)Nc3ccc4c(c3)OCO4)Cc5ccccc5

Chemical ID:

7265357

Name [?]:

N-benzo[1,3]dioxol-5-yl-2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(nnc2SCC(=O)Nc3ccc4c(c3)OCO4)Cc5ccccc5

InChi [?]:

InChI=1/C26H24N4O3S/c1-17-8-10-21(18(2)12-17)30-24(13-19-6-4-3-5-7-19)28-29-26(30)34-15-25(31)27-20-9-11-22-23(14-20)33-16-32-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,8,32,31,33,30,34,3,20,4,21,7,28,24,15,26,2,6,29,19,5,22,23,10,16,13,18,11,12,9,17,27,25,14/E:(4,5)(6,7)/rA:34nCCCCCCCCNCNNCSCCONCCCCCCOCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s10;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₃S
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7472
Area:	701.817
Solvation:	-4.7982
Coulombic:	-49.2012

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	472.56
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.33
LogP (Chemaxon):	5.16

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