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Chemical ID: 5384999

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)Cl)CC(=O)Nc3ccc(cc3)OC

Chemical ID:

5384999

Name [?]:

N-(5-chloro-2-methoxy-phenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)Cl)CC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H24ClN5O4S/c1-4-28-19(12-20(29)24-15-6-8-16(31-2)9-7-15)26-27-22(28)33-13-21(30)25-17-11-14(23)5-10-18(17)32-3/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,33,20,2,16,27,31,28,30,17,14,22,9,15,26,29,13,18,4,23,10,7,21,25,12,5,6,3,24,11,32,19,8/E:(6,7)(8,9)/rA:33nCCNCNNCSCCONCCCCCCOCClCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s4;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.574
Area:	738.535
Solvation:	-6.88933
Coulombic:	-64.8406

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	489.976
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.25
LogP (Chemaxon):	3.04

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