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Chemical ID: 7406248

COc1ccc(cc1OC)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

Chemical ID:

7406248

Name [?]:

2-[[4-allyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(cc1OC)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H23ClN4O4S/c1-4-11-27-20(13-31-17-8-5-15(23)6-9-17)25-26-22(27)32-14-21(28)24-16-7-10-18(29-2)19(12-16)30-3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:23,1,10,22,28,30,5,27,31,4,21,7,24,14,29,6,26,3,8,19,12,16,32,11,18,17,20,13,2,9,25,15/E:(5,6)(8,9)/rA:32nCOCCCCCCOCNCOCSCNNCNCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄O₄S
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5495
Area:	732.664
Solvation:	-7.76713
Coulombic:	-55.0475

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	474.961
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.01
LogP (Chemaxon):	3.54

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