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Chemical ID: 5862076

CCn1c(nnc1SCC(=O)Nc2ccccc2C)CNC(=O)c3ccc4c(c3)OCO4

Chemical ID:

5862076

Name [?]:

N-[[4-ethyl-5-(o-tolylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2C)CNC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H23N5O4S/c1-3-27-19(11-23-21(29)15-8-9-17-18(10-15)31-13-30-17)25-26-22(27)32-12-20(28)24-16-7-5-4-6-14(16)2/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,19,2,16,15,17,14,25,26,29,20,9,31,18,24,13,27,28,4,10,22,7,21,12,5,6,3,11,23,32,30,8/rA:32nCCNCNNCSCCONCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s4;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0063
Area:	700.199
Solvation:	-5.49868
Coulombic:	-69.6206

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.515
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.11
LogP (Chemaxon):	1.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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