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Chemical ID: 7393571

Cc1ccc(c(c1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl)OC

Chemical ID:

7393571

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)NC(=O)CSc2nnc(n2CC=C)COc3ccc(cc3)Cl)OC

InChi [?]:

InChI=1/C22H23ClN4O3S/c1-4-11-27-20(13-30-17-8-6-16(23)7-9-17)25-26-22(27)31-14-21(28)24-18-12-15(2)5-10-19(18)29-3/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:20,1,31,19,3,25,27,24,28,4,18,7,21,11,2,26,23,6,5,16,9,13,29,8,15,14,17,10,30,22,12/E:(6,7)(8,9)/rA:31nCCCCCCCNCOCSCNNCNCCCCOCCCCCCClOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;s23;d24;s25;d26;d23s27;s26;s5;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃ClN₄O₃S
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4543
Area:	712.488
Solvation:	-5.35786
Coulombic:	-49.9191

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	458.962
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.8
LogP (Chemaxon):	4.26

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