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Chemical ID: 5860605

CCn1c(nnc1SCC(=O)Nc2ccccc2)CNC(=O)c3ccc4c(c3)OCO4

Chemical ID:

5860605

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccccc2)CNC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C21H21N5O4S/c1-2-26-18(11-22-20(28)14-8-9-16-17(10-14)30-13-29-16)24-25-21(26)31-12-19(27)23-15-6-4-3-5-7-15/h3-10H,2,11-13H2,1H3,(H,22,28)(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,24,25,28,19,9,30,23,13,26,27,4,10,21,7,20,12,5,6,3,11,22,31,29,8/E:(4,5)(6,7)/rA:31nCCNCNNCSCCONCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s4;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4903
Area:	681.014
Solvation:	-5.53506
Coulombic:	-69.6653

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.489
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.88
LogP (Chemaxon):	1.97

Name Annotations

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

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